UCSF

ZINC13674391

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 27 Yes

Popular Name: 4-[1,2-bis(4-hydroxyphenyl)imidazol-4-yl]-3-chloro-phenol 4-[1,2-bis(4-hydroxyphenyl)imida…

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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) 4.22 5.21 -30.16 4 5 1 80 379.823 3 ↓
Hi High (pH 8-9.5) 4.22 6.23 -44.76 2 5 -1 81 377.807 3 ↓
Mid Mid (pH 6-8) 4.22 5.47 -13.07 3 5 0 79 378.815 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 8400 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 8400 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Rings

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

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