Natural Product ID:   | NPC271621 |
Common Name:   | Geldanamycin |
IUPAC Name:   | [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate |
Synonyms:   | Geldanamycin |
Molecular Formula:   | C29H40N2O9 |
Standard InCHIKey:   | QTQAWLPCGQOSGP-KSRBKZBZSA-N |
Standard InCHI:   | InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 |
Canonical SMILES:   | CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(C2=O)N=C(O)/C(=C/C=C[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=N)O)OC)/C |
First Find Year:   | |
Max Developmental Stage:   | |
Synthetic Gene Cluster:   | BGC0000066;BGC0000067;BGC0000068 ; |
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO13391 | Streptomyces hygroscopicus | Species | Streptomycetaceae | Bacteria |
PMID[21486005] |
|||
NPO13391.10 | Streptomyces hygroscopicus subsp. limoneus | Varieties | Streptomycetaceae | Bacteria | StreptomeDB* | |||
NPO31632 | Streptomyces lz35 | Species | Streptomycetaceae | Bacteria | StreptomeDB* | |||
NPO13391.6 | Streptomyces hygroscopicus 17997 | Subspecies | Streptomycetaceae | Bacteria | StreptomeDB* | |||
NPO13391.37 | Streptomyces hygroscopicus jcm 4427 | Subspecies | Streptomycetaceae | Bacteria | StreptomeDB* | |||
NPO13391 | Streptomyces hygroscopicus | Species | Streptomycetaceae | Bacteria | StreptomeDB* | |||
NPO9685.9 | Streptomyces violaceusniger yced9 | Subspecies | Streptomycetaceae | Bacteria | StreptomeDB* |
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | Kd | = | 1215 | nM | 9925731 |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | Kd | = | 775 | nM | 9925731 |
NPT134 | Cell Line | SK-BR-3 | Homo sapiens | IC50 | = | 70 | nM | 7562911 |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 30 | % | 7562911 |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 6 | % | 7562911 |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 25 | % | 7562911 |
NPT134 | Cell Line | SK-BR-3 | Homo sapiens | IC50 | = | 70 | nM | 7562912 |
NPT2 | Others | Unspecified | IC50 | = | 50 | nM | 10340605 | |
NPT2 | Others | Unspecified | IC50 | = | 60 | nM | 10340605 | |
NPT2264 | Protein Family | Heat shock protein HSP90 | Homo sapiens | IC50 | = | 200 | nM | 10340605 |
NPT179 | Cell Line | A2780 | Homo sapiens | IC50 | = | 3.4 | nM | 11514145 |
NPT3118 | Cell Line | Cell line | Homo sapiens | GI50 | = | 327 | nM | 10780912 |
NPT2264 | Protein Family | Heat shock protein HSP90 | Homo sapiens | Kd | = | 1200 | nM | 11931608 |
NPT4501 | Individual Protein | Heat shock protein HSP 90 (HSP82) | Saccharomyces cerevisiae S288c | Inhibition | = | 90 | % | 15955698 |
NPT4501 | Individual Protein | Heat shock protein HSP 90 (HSP82) | Saccharomyces cerevisiae S288c | IC50 | = | 4800 | nM | 15955698 |
NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | = | 67 | nM | 15955698 |
NPT323 | Cell Line | SW-620 | Homo sapiens | IC50 | = | 6.2 | nM | 15658879 |
NPT139 | Cell Line | HT-29 | Homo sapiens | IC50 | = | 24.5 | nM | 15658879 |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 6.5 | nM | 15658879 |
NPT111 | Cell Line | K562 | Homo sapiens | IC50 | = | 22.1 | nM | 15658879 |
NPT2264 | Protein Family | Heat shock protein HSP90 | Homo sapiens | EC50 | = | 35 | nM | 16621545 |
NPT4246 | Cell Line | LS174T | Homo sapiens | IC50 | = | 450 | nM | 17034135 |
NPT2 | Others | Unspecified | Activity | = | 121 | % | 17442565 | |
NPT2218 | Cell Line | P19 | Mus musculus | IC50 | = | 100 | nM | 17442565 |
NPT2 | Others | Unspecified | Activity | = | 100 | % | 17442565 | |
NPT2 | Others | Unspecified | Ratio | > | 1800 | 17442565 | ||
NPT2 | Others | Unspecified | IC50 | = | 22000 | nM | 17869098 | |
NPT83 | Cell Line | MCF7 | Homo sapiens | GI50 | = | 35600 | nM | 17869098 |
NPT2 | Others | Unspecified | IC50 | < | 100 | nM | 18020309 | |
NPT2 | Others | Unspecified | Activity | = | 80 | % | 18020309 | |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | IC50 | = | 20 | nM | 18197612 |
NPT2 | Others | Unspecified | EC50 | = | 57 | nM | 18243703 | |
NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | = | 21 | nM | 18243703 |
NPT579 | Cell Line | DLD-1 | Homo sapiens | GI50 | = | 37 | nM | 18243703 |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | = | 64 | nM | 18243703 |
NPT2 | Others | Unspecified | GI50 | = | 59 | nM | 18243703 | |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 81.41 | % | 18024584 |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 313.52 | % | 18024584 |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 546.8 | % | 18024584 |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 35.18 | % | 18024584 |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 41.33 | % | 18024584 |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 39.26 | % | 18024584 |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 87.25 | % | 18024584 |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 74.67 | % | 18024584 |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 87.8 | % | 18024584 |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 72.93 | % | 18024584 |
NPT1892 | Cell Line | H4 | Rattus norvegicus | Activity | = | 398.91 | % | 18024584 |
NPT2 | Others | Unspecified | Kd | = | 1200 | nM | 18357975 | |
NPT2 | Others | Unspecified | IC50 | = | 7000 | nM | 18357975 | |
NPT32 | Organism | Mus musculus | Mus musculus | LD50 | = | 1 | mg/kg | 3819734 |
NPT3130 | Organism | Lepidium sativum | Lepidium sativum | Activity | = | 50 | % | 3819734 |
NPT134 | Cell Line | SK-BR-3 | Homo sapiens | IC50 | = | 41 | nM | 19405528 |
NPT1429 | Individual Protein | Heat shock protein HSP 90-beta | Homo sapiens | Kd | = | 670 | nM | 19405528 |
NPT519 | Cell Line | SH-SY5Y | Homo sapiens | EC50 | = | 42.69 | nM | 19138859 |
NPT2 | Others | Unspecified | GI | = | 50 | % | 19017562 | |
NPT4501 | Individual Protein | Heat shock protein HSP 90 (HSP82) | Saccharomyces cerevisiae S288c | Kd | = | 1200 | nM | 19017562 |
NPT1429 | Individual Protein | Heat shock protein HSP 90-beta | Homo sapiens | IC50 | = | 20 | nM | 19017562 |
NPT4501 | Individual Protein | Heat shock protein HSP 90 (HSP82) | Saccharomyces cerevisiae S288c | IC50 | = | 2300 | nM | 19560353 |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 9600 | nM | 19560353 |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 16.1 | nM | 19896848 |
NPT134 | Cell Line | SK-BR-3 | Homo sapiens | IC50 | = | 15.8 | nM | 19896848 |
NPT1429 | Individual Protein | Heat shock protein HSP 90-beta | Homo sapiens | Activity | = | 0.05 | nM | 20055425 |
NPT1429 | Individual Protein | Heat shock protein HSP 90-beta | Homo sapiens | Activity | = | 281 | nM | 20055425 |
NPT762 | Cell Line | A-431 | Homo sapiens | IC50 | = | 200 | nM | 20655237 |
NPT306 | Cell Line | PC-3 | Homo sapiens | FC | = | 0.261 | 16680159 | |
NPT55 | Individual Protein | Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | = | 3539.7 | nM | PubChem BioAssay data set |
NPT531 | Individual Protein | Nuclear receptor ROR-gamma | Mus musculus | Potency | = | 4466.8 | nM | PubChem BioAssay data set |
NPT191 | Organism | Hepatitis C virus | Hepatitis C virus | EC50 | = | 0.25 | nM | 18936191 |
NPT191 | Organism | Hepatitis C virus | Hepatitis C virus | EC50 | = | 1.2 | nM | 18936191 |
NPT191 | Organism | Hepatitis C virus | Hepatitis C virus | Ratio IC50 | = | 5 | 18936191 | |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | IC50 | = | 40 | nM | 21420297 |
NPT393 | Cell Line | HCT-116 | Homo sapiens | EC50 | = | 30 | nM | 21420297 |
NPT4310 | Individual Protein | Heat shock protein HSP 90 | Oryctolagus cuniculus | IC50 | = | 2000 | nM | 21273068 |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | IC50 | = | 40 | nM | 21605975 |
NPT2 | Others | Unspecified | IC50 | = | 50 | nM | 21605975 | |
NPT393 | Cell Line | HCT-116 | Homo sapiens | EC50 | = | 30 | nM | 21605975 |
NPT2 | Others | Unspecified | EC50 | = | 89 | nM | 21605975 | |
NPT2 | Others | Unspecified | Activity | = | 0 | % | 21486005 | |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | IC50 | = | 40 | nM | 21715165 |
NPT2 | Others | Unspecified | IC50 | = | 50 | nM | 21715165 | |
NPT393 | Cell Line | HCT-116 | Homo sapiens | IC50 | = | 30 | nM | 21715165 |
NPT2341 | Cell Line | NCI-H1975 | Homo sapiens | IC50 | = | 36 | nM | 21715165 |
NPT2 | Others | Unspecified | IC50 | = | 89 | nM | 21715165 | |
NPT198 | Individual Protein | Vitamin D receptor | Homo sapiens | Potency | 79432.8 | nM | PubChem BioAssay data set | |
NPT1429 | Individual Protein | Heat shock protein HSP 90-beta | Homo sapiens | Kd | = | 1000 | nM | 22014826 |
NPT888 | Individual Protein | 78 kDa glucose-regulated protein | Homo sapiens | Potency | 35481.3 | nM | PubChem BioAssay data set | |
NPT165 | Cell Line | HeLa | Homo sapiens | IC50 | > | 5000 | nM | 22162786 |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 53 | nM | 22162786 |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | = | 370 | nM | 22849774 |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | 1987.2 | nM | PubChem BioAssay data set | |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | 14068.4 | nM | PubChem BioAssay data set | |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | 17711.1 | nM | PubChem BioAssay data set | |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | 1406.8 | nM | PubChem BioAssay data set | |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | 4991.7 | nM | PubChem BioAssay data set | |
NPT1429 | Individual Protein | Heat shock protein HSP 90-beta | Homo sapiens | IC50 | = | 348 | nM | 23186287 |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | IC50 | = | 272 | nM | 10.1007/s00044-011-9557-9 |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | = | 300 | nM | 23656556 |
NPT134 | Cell Line | SK-BR-3 | Homo sapiens | IC50 | = | 8.5 | nM | 23648180 |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 9.8 | nM | 23648180 |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 150 | nM | 23947794 |
NPT4505 | Individual Protein | Heat shock protein 75 kDa, mitochondrial | Homo sapiens | IC50 | = | 661 | nM | 23965125 |
NPT4500 | Individual Protein | Heat shock protein 90 beta | Canis lupus familiaris | IC50 | = | 10 | nM | 23965125 |
NPT1429 | Individual Protein | Heat shock protein HSP 90-beta | Homo sapiens | IC50 | = | 22 | nM | 23965125 |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | IC50 | = | 28 | nM | 23965125 |
NPT134 | Cell Line | SK-BR-3 | Homo sapiens | Activity | = | 65 | % | 23859777 |
NPT134 | Cell Line | SK-BR-3 | Homo sapiens | Activity | = | 18 | % | 23859777 |
NPT134 | Cell Line | SK-BR-3 | Homo sapiens | Activity | = | 16 | % | 23859777 |
NPT134 | Cell Line | SK-BR-3 | Homo sapiens | Activity | = | 10 | % | 23859777 |
NPT2 | Others | Unspecified | FC | = | 3 | 23859777 | ||
NPT2 | Others | Unspecified | Potency | 17782.8 | nM | PubChem BioAssay data set | ||
NPT2 | Others | Unspecified | Potency | 15848.9 | nM | PubChem BioAssay data set | ||
NPT2 | Others | Unspecified | Kd | = | 318 | nM | 24580531 | |
NPT1429 | Individual Protein | Heat shock protein HSP 90-beta | Homo sapiens | Kd | = | 152 | nM | 24580531 |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | Kd | = | 714 | nM | 24580531 |
NPT2 | Others | Unspecified | Kd | = | 103 | nM | 24580531 | |
NPT2258 | Organism | Plasmodium falciparum NF54 | Plasmodium falciparum NF54 | IC50 | = | 148 | nM | 24580531 |
NPT839 | Cell Line | L6 | Rattus norvegicus | IC50 | = | 6000 | nM | 24580531 |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | IC50 | = | 74 | nM | 24751441 |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 169 | nM | 24914738 |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 176 | nM | 24914738 |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 204 | nM | 24914738 |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 257 | nM | 24914738 |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 658 | nM | 24914738 |
NPT858 | Cell Line | LNCaP | Homo sapiens | IC50 | = | 430 | nM | 25105924 |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | IC50 | = | 50 | nM | 25105924 |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 317.2 | U/L | 25105924 |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 273 | U/L | 25105924 |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | IC50 | = | 140 | nM | 25105924 |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 40 | nM | 25075762 |
NPT83 | Cell Line | MCF7 | Homo sapiens | Inhibition | = | 81 | % | 25075762 |
NPT4310 | Individual Protein | Heat shock protein HSP 90 | Oryctolagus cuniculus | IC50 | = | 282 | nM | 24984936 |
NPT1429 | Individual Protein | Heat shock protein HSP 90-beta | Homo sapiens | IC50 | < | 10 | nM | 24984936 |
NPT2 | Others | Unspecified | LC50 | > | 2000 | nM | 24984936 | |
NPT1429 | Individual Protein | Heat shock protein HSP 90-beta | Homo sapiens | Inhibition | = | 100 | % | 24984936 |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | IC50 | = | 50 | nM | 25277067 |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 317.2 | U/L | 25277067 |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 273 | U/L | 25277067 |
NPT918 | Individual Protein | Heat shock protein HSP 90-alpha | Homo sapiens | IC50 | = | 780 | nM | 25277067 |
NPT737 | Cell Line | HUVEC | Homo sapiens | IC50 | = | 19 | nM | 25277067 |
NPT2 | Others | Unspecified | IC50 | = | 141 | nM | 25277067 | |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 97 | nM | 25277067 |
NPT165 | Cell Line | HeLa | Homo sapiens | IC50 | = | 798 | nM | 25277067 |
NPT1718 | Cell Line | A431 | Homo sapiens | IC50 | = | 40 | nM | 25277067 |
NPT2 | Others | Unspecified | IC50 | = | 40 | nM | 25277067 | |
NPT660 | Cell Line | SW480 | Homo sapiens | IC50 | = | 310 | nM | 25277067 |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | = | 40 | nM | 25277067 |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 42.7 | nM | 25756299 |
NPT71 | Cell Line | HEK293 | Homo sapiens | Activity | = | 15.8 | % | 26642769 |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | Activity | = | 0.06 | nM | 27003516 |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | IC50 | = | 110 | nM | 27283788 |
NPT2 | Others | Unspecified | IC50 | = | 150 | nM | 27283788 | |
NPT2 | Others | Unspecified | IC50 | = | 56 | nM | 27283788 | |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 109 | nM | 27283788 |
NPT2 | Others | Unspecified | IC50 | = | 30 | nM | 27283788 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
●  The left chart: Distribution of similarity level between NPC271621 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Natural Product ID |
---|---|---|
1.0 | High Similarity | NPC27413 |
1.0 | High Similarity | NPC59751 |
0.972 | High Similarity | NPC5485 |
0.9541 | High Similarity | NPC315652 |
0.9541 | High Similarity | NPC7905 |
0.9375 | High Similarity | NPC473808 |
0.9292 | High Similarity | NPC315915 |
0.9027 | High Similarity | NPC296361 |
0.8772 | High Similarity | NPC316325 |
0.843 | Intermediate Similarity | NPC473249 |
0.7692 | Intermediate Similarity | NPC133729 |
0.7652 | Intermediate Similarity | NPC472616 |
0.7586 | Intermediate Similarity | NPC472615 |
0.7373 | Intermediate Similarity | NPC251330 |
0.7273 | Intermediate Similarity | NPC170375 |
0.7143 | Intermediate Similarity | NPC154601 |
0.7143 | Intermediate Similarity | NPC314361 |
0.7143 | Intermediate Similarity | NPC271269 |
0.7 | Intermediate Similarity | NPC469494 |
0.6967 | Remote Similarity | NPC24389 |
0.696 | Remote Similarity | NPC471645 |
0.6957 | Remote Similarity | NPC205546 |
0.6957 | Remote Similarity | NPC189764 |
0.6957 | Remote Similarity | NPC50902 |
0.6957 | Remote Similarity | NPC233273 |
0.6937 | Remote Similarity | NPC472614 |
0.6897 | Remote Similarity | NPC175614 |
0.685 | Remote Similarity | NPC476190 |
0.6829 | Remote Similarity | NPC133625 |
0.6783 | Remote Similarity | NPC316249 |
0.6769 | Remote Similarity | NPC469515 |
0.6748 | Remote Similarity | NPC307903 |
0.6748 | Remote Similarity | NPC140251 |
0.6721 | Remote Similarity | NPC469852 |
0.6716 | Remote Similarity | NPC477793 |
0.6716 | Remote Similarity | NPC329919 |
0.6695 | Remote Similarity | NPC472162 |
0.6695 | Remote Similarity | NPC472166 |
0.6695 | Remote Similarity | NPC265662 |
0.6667 | Remote Similarity | NPC469853 |
0.6667 | Remote Similarity | NPC469865 |
0.6667 | Remote Similarity | NPC110294 |
0.6639 | Remote Similarity | NPC161855 |
0.6638 | Remote Similarity | NPC472613 |
0.6612 | Remote Similarity | NPC473596 |
0.661 | Remote Similarity | NPC288350 |
0.661 | Remote Similarity | NPC173329 |
0.6589 | Remote Similarity | NPC475642 |
0.6585 | Remote Similarity | NPC472749 |
0.6585 | Remote Similarity | NPC472751 |
0.6581 | Remote Similarity | NPC116930 |
0.6571 | Remote Similarity | NPC230889 |
0.6555 | Remote Similarity | NPC472167 |
0.6535 | Remote Similarity | NPC476269 |
0.6529 | Remote Similarity | NPC175531 |
0.6529 | Remote Similarity | NPC313234 |
0.6519 | Remote Similarity | NPC262845 |
0.6519 | Remote Similarity | NPC68293 |
0.6518 | Remote Similarity | NPC161670 |
0.6508 | Remote Similarity | NPC122926 |
0.6508 | Remote Similarity | NPC113012 |
0.6504 | Remote Similarity | NPC472748 |
0.6496 | Remote Similarity | NPC475098 |
0.6496 | Remote Similarity | NPC189651 |
0.6491 | Remote Similarity | NPC45409 |
0.6475 | Remote Similarity | NPC128501 |
0.6475 | Remote Similarity | NPC469598 |
0.6471 | Remote Similarity | NPC165332 |
0.6471 | Remote Similarity | NPC180722 |
0.6471 | Remote Similarity | NPC195645 |
0.6471 | Remote Similarity | NPC473291 |
0.6466 | Remote Similarity | NPC471399 |
0.6466 | Remote Similarity | NPC475879 |
0.6457 | Remote Similarity | NPC29501 |
0.6441 | Remote Similarity | NPC121825 |
0.6441 | Remote Similarity | NPC5418 |
0.6429 | Remote Similarity | NPC477786 |
0.6429 | Remote Similarity | NPC477784 |
0.6429 | Remote Similarity | NPC477785 |
0.6429 | Remote Similarity | NPC473578 |
0.6429 | Remote Similarity | NPC298484 |
0.6423 | Remote Similarity | NPC474563 |
0.6423 | Remote Similarity | NPC472747 |
0.6423 | Remote Similarity | NPC472750 |
0.6418 | Remote Similarity | NPC16709 |
0.641 | Remote Similarity | NPC472010 |
0.6406 | Remote Similarity | NPC66108 |
0.6404 | Remote Similarity | NPC316426 |
0.6404 | Remote Similarity | NPC472009 |
0.6404 | Remote Similarity | NPC315395 |
0.6393 | Remote Similarity | NPC469851 |
0.6393 | Remote Similarity | NPC316250 |
0.6391 | Remote Similarity | NPC156379 |
0.6391 | Remote Similarity | NPC475383 |
0.6378 | Remote Similarity | NPC477997 |
0.6378 | Remote Similarity | NPC476290 |
0.6364 | Remote Similarity | NPC471672 |
0.6364 | Remote Similarity | NPC313911 |
0.6364 | Remote Similarity | NPC314854 |
0.6364 | Remote Similarity | NPC475653 |
0.6357 | Remote Similarity | NPC78189 |
0.6356 | Remote Similarity | NPC469645 |
0.6356 | Remote Similarity | NPC469692 |
0.6349 | Remote Similarity | NPC475150 |
0.6348 | Remote Similarity | NPC472007 |
0.6348 | Remote Similarity | NPC300779 |
0.6333 | Remote Similarity | NPC255410 |
0.6328 | Remote Similarity | NPC475608 |
0.6328 | Remote Similarity | NPC21713 |
0.6325 | Remote Similarity | NPC166554 |
0.6325 | Remote Similarity | NPC474098 |
0.6325 | Remote Similarity | NPC475995 |
0.6325 | Remote Similarity | NPC265856 |
0.632 | Remote Similarity | NPC201128 |
0.6303 | Remote Similarity | NPC477241 |
0.6303 | Remote Similarity | NPC65829 |
0.6296 | Remote Similarity | NPC315783 |
0.6293 | Remote Similarity | NPC116231 |
0.6293 | Remote Similarity | NPC60765 |
0.6293 | Remote Similarity | NPC475739 |
0.6293 | Remote Similarity | NPC472008 |
0.629 | Remote Similarity | NPC472755 |
0.6283 | Remote Similarity | NPC471595 |
0.6283 | Remote Similarity | NPC16488 |
0.6281 | Remote Similarity | NPC20066 |
0.6281 | Remote Similarity | NPC239895 |
0.6281 | Remote Similarity | NPC120299 |
0.6281 | Remote Similarity | NPC208094 |
0.6273 | Remote Similarity | NPC231739 |
0.6261 | Remote Similarity | NPC472161 |
0.6261 | Remote Similarity | NPC164393 |
0.625 | Remote Similarity | NPC204639 |
0.625 | Remote Similarity | NPC300710 |
0.625 | Remote Similarity | NPC272050 |
0.6241 | Remote Similarity | NPC241050 |
0.6239 | Remote Similarity | NPC51358 |
0.6239 | Remote Similarity | NPC307092 |
0.6239 | Remote Similarity | NPC295448 |
0.6239 | Remote Similarity | NPC212598 |
0.623 | Remote Similarity | NPC203627 |
0.623 | Remote Similarity | NPC166770 |
0.623 | Remote Similarity | NPC300584 |
0.6228 | Remote Similarity | NPC70424 |
0.6228 | Remote Similarity | NPC243618 |
0.6222 | Remote Similarity | NPC290261 |
0.622 | Remote Similarity | NPC473807 |
0.6214 | Remote Similarity | NPC101372 |
0.621 | Remote Similarity | NPC189609 |
0.621 | Remote Similarity | NPC197835 |
0.621 | Remote Similarity | NPC303653 |
0.621 | Remote Similarity | NPC140591 |
0.621 | Remote Similarity | NPC291500 |
0.621 | Remote Similarity | NPC472754 |
0.6195 | Remote Similarity | NPC477487 |
0.6186 | Remote Similarity | NPC145666 |
0.6186 | Remote Similarity | NPC477866 |
0.6186 | Remote Similarity | NPC477865 |
0.6182 | Remote Similarity | NPC473536 |
0.6179 | Remote Similarity | NPC215253 |
0.6179 | Remote Similarity | NPC475053 |
0.6179 | Remote Similarity | NPC185253 |
0.6174 | Remote Similarity | NPC187529 |
0.6174 | Remote Similarity | NPC471494 |
0.6172 | Remote Similarity | NPC38154 |
0.6154 | Remote Similarity | NPC106051 |
0.6154 | Remote Similarity | NPC473658 |
0.6154 | Remote Similarity | NPC53454 |
0.6154 | Remote Similarity | NPC316186 |
0.6154 | Remote Similarity | NPC26078 |
0.6148 | Remote Similarity | NPC266842 |
0.6148 | Remote Similarity | NPC471694 |
0.6147 | Remote Similarity | NPC315552 |
0.6142 | Remote Similarity | NPC315531 |
0.6142 | Remote Similarity | NPC266514 |
0.6134 | Remote Similarity | NPC32552 |
0.6134 | Remote Similarity | NPC314500 |
0.6131 | Remote Similarity | NPC160493 |
0.6129 | Remote Similarity | NPC110443 |
0.6129 | Remote Similarity | NPC472753 |
0.6129 | Remote Similarity | NPC128733 |
0.6129 | Remote Similarity | NPC46998 |
0.6129 | Remote Similarity | NPC133907 |
0.6129 | Remote Similarity | NPC185141 |
0.6121 | Remote Similarity | NPC234038 |
0.6121 | Remote Similarity | NPC261721 |
0.6121 | Remote Similarity | NPC472136 |
0.6121 | Remote Similarity | NPC311163 |
0.6119 | Remote Similarity | NPC313802 |
0.6119 | Remote Similarity | NPC67917 |
0.6119 | Remote Similarity | NPC314268 |
0.6119 | Remote Similarity | NPC477515 |
0.6116 | Remote Similarity | NPC295347 |
0.6111 | Remote Similarity | NPC74035 |
0.6111 | Remote Similarity | NPC472756 |
0.6107 | Remote Similarity | NPC469496 |
0.6107 | Remote Similarity | NPC469454 |
0.6107 | Remote Similarity | NPC469463 |
0.6106 | Remote Similarity | NPC112868 |
0.6106 | Remote Similarity | NPC275766 |
0.6102 | Remote Similarity | NPC471054 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC271621 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
0.9533 | High Similarity | NPD7116 | Clinical (unspecified phase) |
0.887 | High Similarity | NPD7299 | Clinical (unspecified phase) |
0.8772 | High Similarity | NPD7500 | Approved |
0.8718 | High Similarity | NPD7623 | Phase 3 |
0.8718 | High Similarity | NPD7624 | Clinical (unspecified phase) |
0.843 | Intermediate Similarity | NPD7747 | Phase 1 |
0.843 | Intermediate Similarity | NPD7746 | Phase 1 |
0.8319 | Intermediate Similarity | NPD7739 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD7601 | Clinical (unspecified phase) |
0.6719 | Remote Similarity | NPD7505 | Discontinued |
0.6471 | Remote Similarity | NPD7839 | Suspended |
0.633 | Remote Similarity | NPD4756 | Discovery |
0.6296 | Remote Similarity | NPD7829 | Approved |
0.6296 | Remote Similarity | NPD7830 | Approved |
0.625 | Remote Similarity | NPD6421 | Discontinued |
0.623 | Remote Similarity | NPD8029 | Clinical (unspecified phase) |
0.6186 | Remote Similarity | NPD6698 | Approved |
0.6186 | Remote Similarity | NPD46 | Approved |
0.6172 | Remote Similarity | NPD6413 | Approved |
0.6165 | Remote Similarity | NPD7641 | Discontinued |
0.6159 | Remote Similarity | NPD8074 | Phase 3 |
0.6148 | Remote Similarity | NPD8444 | Approved |
0.614 | Remote Similarity | NPD6110 | Phase 1 |
0.6099 | Remote Similarity | NPD7260 | Phase 2 |
0.605 | Remote Similarity | NPD7838 | Discovery |
0.6028 | Remote Similarity | NPD6914 | Discontinued |
0.6 | Remote Similarity | NPD7983 | Approved |
0.5971 | Remote Similarity | NPD8273 | Phase 1 |
0.5942 | Remote Similarity | NPD7642 | Approved |
0.5917 | Remote Similarity | NPD5785 | Approved |
0.5878 | Remote Similarity | NPD6420 | Discontinued |
0.5862 | Remote Similarity | NPD8415 | Approved |
0.5862 | Remote Similarity | NPD7154 | Phase 3 |
0.5857 | Remote Similarity | NPD4816 | Clinical (unspecified phase) |
0.5833 | Remote Similarity | NPD8413 | Clinical (unspecified phase) |
0.5833 | Remote Similarity | NPD6845 | Suspended |
0.5822 | Remote Similarity | NPD8387 | Clinical (unspecified phase) |
0.5794 | Remote Similarity | NPD6404 | Discontinued |
0.5781 | Remote Similarity | NPD2258 | Approved |
0.5781 | Remote Similarity | NPD2259 | Approved |
0.5763 | Remote Similarity | NPD5363 | Approved |
0.5755 | Remote Similarity | NPD8080 | Discontinued |
0.5745 | Remote Similarity | NPD8451 | Approved |
0.5739 | Remote Similarity | NPD8259 | Clinical (unspecified phase) |
0.5725 | Remote Similarity | NPD6686 | Approved |
0.5704 | Remote Similarity | NPD8448 | Approved |
0.5701 | Remote Similarity | NPD3704 | Approved |
0.5701 | Remote Similarity | NPD6108 | Clinical (unspecified phase) |
0.5694 | Remote Similarity | NPD8391 | Approved |
0.5694 | Remote Similarity | NPD8392 | Approved |
0.5694 | Remote Similarity | NPD8390 | Approved |
0.5691 | Remote Similarity | NPD5779 | Approved |
0.5691 | Remote Similarity | NPD5778 | Approved |
0.5674 | Remote Similarity | NPD8341 | Approved |
0.5674 | Remote Similarity | NPD8342 | Approved |
0.5674 | Remote Similarity | NPD8340 | Approved |
0.5674 | Remote Similarity | NPD8299 | Approved |
0.5649 | Remote Similarity | NPD7899 | Clinical (unspecified phase) |
0.5634 | Remote Similarity | NPD5108 | Clinical (unspecified phase) |
0.562 | Remote Similarity | NPD7115 | Discovery |
PubChem CID   | 5288382 |
ChEMBL   | CHEMBL278315 |
ZINC   |
Molecular Weight:   | 560.27 |
ALogP:   | 1.9222 |
MLogP:   | 3.44 |
XLogP:   | 2.028 |
# Rotatable Bonds:   | 15 |
Polar Surface Area:   | 167.96 |
# H-Bond Aceptor:   | 11 |
# H-Bond Donor:   | 4 |
# Rings:   | 2 |
# Heavy Atoms:   | 40 |