UCSF

ZINC29057231

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 31 Yes

Popular Name: 5-chloro-N-[(1S)-1-[(4-chlorophenyl)methyl]-2-(4-hydroxy-1-piperidyl)-2-oxo-ethyl]-1H-indole-2-carbo 5-chloro-N-[(1S)-1-[(4-chlorophe…

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Download: MOL2 SDF SMILES Flexibase

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) 3.09 6.88 -15.83 3 6 0 85 460.361 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US6107329 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 9700 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 9700 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis
Endogenous sterols

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