UCSF

ZINC66112335

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 14 Yes

Popular Name: 1-[(3,5-dimethylphenyl)methyl]imidazole 1-[(3,5-dimethylphenyl)methyl]im…

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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) 2.41 9.08 -7.29 0 2 0 18 186.258 2 ↓
Mid Mid (pH 6-8) 2.41 9.59 -32.84 1 2 1 19 187.266 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 32 0.75 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 77 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 32 0.75 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 77 0.71 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 32 0.75 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 77 0.71 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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

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