UCSF

ZINC49949641

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 14th, 2010 37 No

Popular Name: 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyl-tetrahydropyran-2-yl 3-[(3S,5S,8R,9S,10S,13R,14S,17R)…

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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) 2.95 7.42 -15.66 3 7 0 105 518.691 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 150 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 150 0.26 Functional ≤ 10μM

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