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 |
---|---|---|---|---|---|---|---|---|
NPO10059 | Hyoscyamus pusillus | Species | Solanaceae | Eukaryota | UNPD* | |||
NPO10684 | Parameria laevigata | Species | Apocynaceae | Eukaryota | UNPD* | |||
NPO11386 | Chelonaplysilla violacea | Species | Darwinellidae | Eukaryota | UNPD* | |||
NPO11574 | Usnea canariensis | Species | Parmeliaceae | Eukaryota | UNPD* | |||
NPO12182 | Murraya exotica | Species | Rutaceae | Eukaryota | TM-MC* | |||
NPO12927 | Astragalus bicuspis | Species | Fabaceae | Eukaryota | UNPD* | |||
NPO13715 | Bertya dimerostigma | Species | Euphorbiaceae | Eukaryota | UNPD* | |||
NPO14098 | Styrax agrestis | Species | Styracaceae | Eukaryota | UNPD* | |||
NPO14686 | Justicia adhatoda | Species | Acanthaceae | Eukaryota | UNPD* | |||
NPO17134 | Amietophrynus regularis | Species | Bufonidae | Eukaryota | UNPD* |
Activity Type | # Activity |
---|---|
IC50 | 6 |
Kd | 1 |
Others | 14 |
Potency | 13 |
Activity Type | # Activity |
---|---|
Cell Line | 2 |
Individual Protein | 16 |
Others | 10 |
Protein Family | 4 |
Uncleic Acid | 2 |
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 |
---|---|---|---|---|---|---|---|---|
NPT1310 | Individual Protein | Xanthine dehydrogenase | Bos taurus | Inhibition | = | 0 | % | 3379415 |
NPT135 | Individual Protein | Chromobox protein homolog 1 | Homo sapiens | Potency | 89125.1 | nM | PubChem BioAssay data set | |
NPT157 | Individual Protein | Breast cancer type 1 susceptibility protein | Homo sapiens | Potency | 6309.6 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Activity | = | 0 | 8882428 | ||
NPT2 | Others | Unspecified | IC50 | = | 80 | nM | 18613661 | |
NPT2 | Others | Unspecified | Activity | = | 1.15 | MU | 19944611 | |
NPT2 | Others | Unspecified | Activity | = | 0.035 | MU | 19944611 | |
NPT2 | Others | Unspecified | IC50 | = | 12900 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | 11220.2 | nM | PubChem BioAssay data set | ||
NPT2 | Others | Unspecified | Potency | 15848.9 | 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 NPC161749 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 | 314 |
0.1-0.2 | 1157 |
0.2-0.3 | 2328 |
0.3-0.4 | 5541 |
0.4-0.5 | 6899 |
0.5-0.6 | 3538 |
0.6-0.7 | 3595 |
0.7-0.8 | 4023 |
0.8-0.85 | 1874 |
0.85-0.9 | 1085 |
0.9-0.95 | 457 |
0.95-1 | 78 |
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 NPC161749 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range | Tanimoto Coefficient |
---|---|
0-0.1 | 310 |
0.1-0.2 | 825 |
0.2-0.3 | 1609 |
0.3-0.4 | 2557 |
0.4-0.5 | 2038 |
0.5-0.6 | 1175 |
0.6-0.7 | 434 |
0.7-0.8 | 154 |
0.8-0.85 | 26 |
0.85-0.9 | 24 |
0.9-0.95 | 8 |
0.95-1 | 1 |
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
0.7062 | Intermediate Similarity | NPD5710 | Approved |
0.7062 | Intermediate Similarity | NPD5711 | Approved |
0.7072 | Intermediate Similarity | NPD3823 | Discontinued |
0.7079 | Intermediate Similarity | NPD8155 | Clinical (unspecified phase) |
0.7099 | Intermediate Similarity | NPD7097 | Phase 1 |
PubChem CID | 107971 |
ChEMBL | CHEMBL486422 |
ZINC |
Molecular Weight: | 416.11 |
ALogP: | -3.3342 |
MLogP: | 2.78 |
XLogP: | 1.367 |
# Rotatable Bonds: | 9 |
Polar Surface Area: | 145.91 |
# H-Bond Aceptor: | 6 |
# H-Bond Donor: | 5 |
# Rings: | 4 |
# Heavy Atoms: | 30 |