Natural Product: NPC271621

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 ;

  Species Source

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*

  Biological Activity

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

  Similar Natural Products in NPASS

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

  Similar Clinical/Approved Drugs

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

Structure

External Identifiers

PubChem CID   5288382
ChEMBL   CHEMBL278315
ZINC  

Physicochemical Properties

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

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