UCSF

ZINC29123076

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 24 No

Popular Name: (1aS,3aR,9aS,9bR)-5,7-dihydroxy-1,1,9a-trimethyl-1a,2,3,3a,4,9b-hexahydroxantheno[6,5-a][3]annulene- (1aS,3aR,9aS,9bR)-5,7-dihydroxy-…

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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) 3.76 6.05 -13.81 2 5 0 84 330.38 2 ↓
Hi High (pH 8-9.5) 3.76 7.96 -124.31 0 5 -2 89 328.364 2 ↓
Mid Mid (pH 6-8) 3.76 7.68 -44.2 1 5 -1 87 329.372 2 ↓
Mid Mid (pH 6-8) 3.76 6.85 -39.21 1 5 -1 87 329.372 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 5170 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50459 Z50459 Leishmania Donovani 5170 0.31 Functional ≤ 10μM

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