UCSF

ZINC38145543

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 4th, 2010 37 No

Popular Name: (4aS,6aR,6bS,8aR,12aS,14bS)-Methyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate (4aS,6aR,6bS,8aR,12aS,14bS)-Meth…

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CAS Number: 218600-53-4

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) 5.76 15.3 -20.77 0 5 0 84 505.699 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 50 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 50 0.28 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 0.1 0.38 Functional ≤ 10μM

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