UCSF

ZINC25991137

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 22 Yes

Popular Name: 5-chloro-N-[(3S)-3-imidazol-1-ylbutyl]-1H-indole-2-carboxamide 5-chloro-N-[(3S)-3-imidazol-1-yl…

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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) 2.56 7.74 -16.75 2 5 0 63 316.792 5 ↓
Mid Mid (pH 6-8) 2.56 8.22 -48.02 3 5 1 64 317.8 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-2-E Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 50 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_RAT P49430 Thromboxane-A Synthase, Rat 50 0.46 Binding ≤ 1μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 50 0.46 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.