UCSF

ZINC38969217

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2010 32 No

Popular Name: (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,1 (6aR,6bS,7R,8aS,12aR,14aS,14bS)-…

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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) 4.70 9.59 -11.5 2 4 0 75 438.608 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 8500 0.22 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 6600 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 6600 0.23 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 8500 0.22 Functional ≤ 10μM

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