UCSF

ZINC38152078

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Substance Information

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

Popular Name: (3S,5S,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-1-[(2S)-2-piperidyl]ethyl]-10,13-dimethyl-2,3,4,5,6 (3S,5S,8R,9R,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) 5.11 7.85 -43.34 4 3 1 57 404.659 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SMT1-1-E 24-sterol C-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.36 Binding ≤ 10μM
Z50457-3-O Leishmania Amazonensis (cluster #3 Of 3), Other Other 100 0.34 Functional ≤ 10μM
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 8900 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMT1_ARATH Q9LM02 24-sterol C-methyltransferase, Arath 28 0.36 Binding ≤ 1μM
SMT1_ARATH Q9LM02 24-sterol C-methyltransferase, Arath 28 0.36 Binding ≤ 10μM
Z50457 Z50457 Leishmania Amazonensis 10 0.39 Functional ≤ 10μM
Z50459 Z50459 Leishmania Donovani 8900 0.24 Functional ≤ 10μM

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