UCSF

ZINC25989966

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 21 Yes

Popular Name: N-(4-imidazol-1-ylbutyl)-1H-indole-2-carboxamide N-(4-imidazol-1-ylbutyl)-1H-indo…

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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) 1.82 7.67 -20.08 2 5 0 63 282.347 6 ↓
Mid Mid (pH 6-8) 1.82 8.15 -46.59 3 5 1 64 283.355 6 ↓

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 40 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_RAT P49430 Thromboxane-A Synthase, Rat 40 0.49 Binding ≤ 1μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 40 0.49 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.