UCSF

ZINC64548716

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 40 No

Popular Name: (8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-13-methyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy (8S,9S,10S,13R,14S,17R)-17-[(1R)…

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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) 4.55 5.64 -9.54 4 7 0 116 562.788 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1970 0.20 Functional ≤ 10μM
Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 1310 0.21 Functional ≤ 10μM
Z80244-3-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other Other 860 0.21 Functional ≤ 10μM
Z80390-2-O PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other Other 3440 0.19 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 930 0.21 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 3130 0.19 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 1270 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 930 0.21 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 1970 0.20 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 1310 0.21 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 3130 0.19 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1270 0.21 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 860 0.21 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3440 0.19 Functional ≤ 10μM

Rings

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

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