UCSF

ZINC49053320

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 30 No

Popular Name: (1R,4aS,4bR,6aS,10aR,10bS,12S,12aS)-2-acetyl-12-hydroxy-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1 (1R,4aS,4bR,6aS,10aR,10bS,12S,12…

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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) 4.37 7.17 -17.76 2 4 0 75 416.602 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 800 0.28 Functional ≤ 10μM
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 900 0.28 Functional ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 1600 0.27 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 200 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 700 0.29 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 200 0.31 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 800 0.28 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 1000 0.28 Functional ≤ 10μM

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