UCSF

ZINC06722236

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 21st, 2006 30 Yes

Popular Name: N-[2-(1H-indol-3-yl)-1-(4-pyridylcarbamoyl)ethyl]-4-methyl-cyclohexane-1-carboxamide N-[2-(1H-indol-3-yl)-1-(4-pyridy…

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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) 2.94 8.92 -16.56 3 6 0 87 404.514 6 ↓
Lo Low (pH 4.5-6) 2.94 9.2 -43.37 4 6 1 88 405.522 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP51-1-E Sterol 14-alpha Demethylase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP51_TRYCC Q7Z1V1 Sterol 14-alpha Demethylase, Trycc 4.8 0.39 Binding ≤ 1μM
CP51_TRYCC Q7Z1V1 Sterol 14-alpha Demethylase, Trycc 4.8 0.39 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.