UCSF

ZINC29395601

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 13th, 2009 18 Yes

Popular Name: 5-(imidazol-1-ylmethyl)benzofuran-2-carboxylic 5-(imidazol-1-ylmethyl)benzofura…

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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) 1.70 7.91 -57.63 0 5 -1 71 241.226 3 ↓
Mid Mid (pH 6-8) 1.70 8.39 -78.27 1 5 0 72 242.234 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 34 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 34 0.58 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 34 0.58 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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