UCSF

ZINC00460111

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 17 Yes

Popular Name: 1-(3-methylbenzyl)benzimidazole 1-(3-methylbenzyl)benzimidazole

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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) 3.52 10.36 -9.33 0 2 0 18 222.291 2 ↓
Lo Low (pH 4.5-6) 3.52 10.84 -33.8 1 2 1 19 223.299 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 194 0.55 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 309 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 194 0.55 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 309 0.54 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 194 0.55 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 309 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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