UCSF

ZINC28524915

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 26 Yes

Popular Name: 4-[1-(4-chlorophenyl)benzimidazol-2-yl]benzenesulfonamide 4-[1-(4-chlorophenyl)benzimidazo…

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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) 4.26 7.13 -13.5 2 5 0 78 383.86 3 ↓
Lo Low (pH 4.5-6) 4.26 7.57 -35.38 3 5 1 79 384.868 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 200 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 200 0.36 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 200 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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