UCSF

ZINC64550007

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 45 No

Popular Name: (5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-9-(pyren-1-ylamino)-5a,8,8a,9-tetrahydro-5H-isobe (5R,5aR,8aS,9S)-5-(4-hydroxy-3,5…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.18 13.58 -22.82 2 8 0 95 599.639 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2200 0.18 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1700 0.18 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1700 0.18 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 2200 0.18 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 0.1 0.31 Functional ≤ 10μM

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.