UCSF

ZINC40380126

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 31 No

Popular Name: (4aR,6aR,6bS,8aS,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,4a,5,6,7,8a,9,10,12,12a,14 (4aR,6aR,6bS,8aS,12aR,14aR,14bR)…

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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) 5.80 11.47 -8.28 1 3 0 54 424.625 0 ↓
Mid Mid (pH 6-8) 5.73 11.46 -8.62 1 3 0 54 424.625 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81245-4-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #4 Of 6), Other Other 2000 0.26 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 1600 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1600 0.26 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 2000 0.26 Functional ≤ 10μM

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