UCSF

ZINC22054857

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 17 Yes

Popular Name: 4-(4-Chlorophenyl)-1-(1H-imidazol-1-yl)butan-2-ol 4-(4-Chlorophenyl)-1-(1H-imidazo…

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CAS Numbers: 67085-11-4 , [67085-11-4]

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) 2.35 7.15 -8.15 1 3 0 38 250.729 5 ↓
Mid Mid (pH 6-8) 2.35 7.63 -37.75 2 3 1 39 251.737 5 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMOX1-1-E Heme Oxygenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.52 Binding ≤ 10μM
HMOX2-1-E Heme Oxygenase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMOX1_RAT P06762 Heme Oxygenase 1, Rat 500 0.52 Binding ≤ 1μM
HMOX1_RAT P06762 Heme Oxygenase 1, Rat 500 0.52 Binding ≤ 10μM
HMOX2_RAT P23711 Heme Oxygenase 2, Rat 4000 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Heme degradation
Iron uptake and transport

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