UCSF

ZINC66156657

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 41 No

Popular Name: [(3R,5R,7R,8R,9R,10S,13S,17R)-7-hydroxy-17-[(2S,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methyl-propyl]- [(3R,5R,7R,8R,9R,10S,13S,17R)-7-…

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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) 5.95 10.64 -9.89 2 7 0 94 576.815 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 6900 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 6900 0.18 Functional ≤ 10μM

Rings

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

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