Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO14318 | Lespedeza davidii | Species | Fabaceae | Eukaryota | UNPD* | |||
NPO14715 | Trollius chinensis | Species | Ranunculaceae | Eukaryota | TCMSP* | |||
NPO14886 | Radix aconiti kusnezoffii | Species | Lymnaeidae | Eukaryota | TCMSP* | |||
NPO15557 | Menispermi rhizoma | NA | NA | NA | TCMSP* | |||
NPO18024 | Acacia pruinosa | Species | Fabaceae | Eukaryota | UNPD* | |||
NPO18228 | Cycas beddomei | Species | Cycadaceae | Eukaryota | UNPD* | |||
NPO19676 | Lunulatae herba | NA | NA | NA | TCMSP* | |||
NPO20444 | Corticium caeruleum | Species | Plakinidae | Eukaryota | UNPD* | |||
NPO20553 | Zingiber officinale | Species | Zingiberaceae | Eukaryota | TM-MC* | |||
NPO21331 | Syzygium samarangense | Species | Myrtaceae | Eukaryota | UNPD* |
Activity Type | # Activity |
---|---|
ED50 | 1 |
IC50 | 24 |
Ki | 6 |
Others | 7 |
Potency | 97 |
Activity Type | # Activity |
---|---|
Individual Protein | 50 |
Organism | 5 |
Others | 79 |
Protein-Protein Interaction | 1 |
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT1063 | Individual Protein | Carbonic anhydrase VI | Homo sapiens | Ki | = | 17800 | nM | 21669522 |
NPT13 | Individual Protein | Tyrosine-protein kinase LCK | Homo sapiens | IC50 | = | 79 | nM | DrugMatrix in vitro pharmacology data |
NPT14 | Individual Protein | Tyrosine-protein kinase FYN | Homo sapiens | IC50 | = | 22 | nM | DrugMatrix in vitro pharmacology data |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | 13448.1 | nM | PubChem BioAssay data set | |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | 5904.1 | nM | PubChem BioAssay data set | |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | 33491.5 | nM | PubChem BioAssay data set | |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | 18504.3 | nM | PubChem BioAssay data set | |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | 7562.4 | nM | PubChem BioAssay data set | |
NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | 7497.8 | nM | PubChem BioAssay data set | |
NPT162 | Individual Protein | Heat shock protein beta-1 | Homo sapiens | Potency | 13217.6 | nM | PubChem BioAssay data set |
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 NPC149300 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).
range | Tanimoto Coefficient |
---|---|
0-0.1 | 344 |
0.1-0.2 | 1346 |
0.2-0.3 | 3086 |
0.3-0.4 | 6300 |
0.4-0.5 | 6080 |
0.5-0.6 | 3509 |
0.6-0.7 | 4307 |
0.7-0.8 | 4691 |
0.8-0.85 | 880 |
0.85-0.9 | 264 |
0.9-0.95 | 78 |
0.95-1 | 4 |
Similarity Score | Similarity Level | Natural Product ID |
---|
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
● The left chart: Distribution of similarity level between NPC149300 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range | Tanimoto Coefficient |
---|---|
0-0.1 | 353 |
0.1-0.2 | 917 |
0.2-0.3 | 1986 |
0.3-0.4 | 2671 |
0.4-0.5 | 1825 |
0.5-0.6 | 956 |
0.6-0.7 | 326 |
0.7-0.8 | 103 |
0.8-0.85 | 19 |
0.85-0.9 | 5 |
0.9-0.95 | 0 |
0.95-1 | 0 |
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
0.659 | Remote Similarity | NPD4308 | Phase 3 |
0.6591 | Remote Similarity | NPD4109 | Clinical (unspecified phase) |
0.6591 | Remote Similarity | NPD4110 | Phase 3 |
0.6608 | Remote Similarity | NPD5123 | Clinical (unspecified phase) |
0.6608 | Remote Similarity | NPD6355 | Discontinued |
PubChem CID | 16129778 |
ChEMBL | CHEMBL506247 |
ZINC |
Molecular Weight: | 1700.17 |
ALogP: | -12.6304 |
MLogP: | 4.76 |
XLogP: | 2.662 |
# Rotatable Bonds: | 56 |
Polar Surface Area: | 777.98 |
# H-Bond Aceptor: | 16 |
# H-Bond Donor: | 25 |
# Rings: | 11 |
# Heavy Atoms: | 122 |