UCSF

ZINC01125090

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 29 Yes

Popular Name: 1-(2-chlorophenyl)-N-[1-[(1R)-1-phenylethyl]benzimidazol-5-yl]methanesulfonamide 1-(2-chlorophenyl)-N-[1-[(1R)-1-…

Find On: PubMed — Wikipedia — Google

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) 4.89 10.58 -19.37 1 5 0 64 425.941 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1I2-1-E Pregnane X Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 809 0.29 Binding ≤ 10μM
NR1I2-1-E Pregnane X Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 809 0.29 Binding ≤ 1μM
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 809 0.29 Binding ≤ 10μM
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 49 0.35 Functional ≤ 10μM

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

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