UCSF

ZINC38152082

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2010 29 No

Popular Name: (3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-1-(3-pyridyl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9, (3S,5S,8S,9S,10S,13S,14S,17S)-17…

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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) 4.79 7.61 -4.46 2 3 0 53 397.603 2 ↓
Mid Mid (pH 6-8) 4.79 8.04 -39.5 3 3 1 55 398.611 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50457-3-O Leishmania Amazonensis (cluster #3 Of 3), Other Other 4240 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50457 Z50457 Leishmania Amazonensis 3000 0.27 Functional ≤ 10μM

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