UCSF

ZINC49762419

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2010 41 No

Popular Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(S)-hydroxy-[(2R)-5-oxo-2H-furan-2-yl]methyl]-1-iso [(1R,3aS,5aR,5bR,7aR,9S,11aR,11b…

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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) 8.08 15.64 -13.79 1 5 0 73 566.823 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103205-2-O A431 (cluster #2 Of 4), Other Other 8900 0.17 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 8500 0.17 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 8800 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 8800 0.17 Functional ≤ 10μM
Z103205 Z103205 A431 8900 0.17 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 8500 0.17 Functional ≤ 10μM

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