UCSF

ZINC58538240

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 35 No

Popular Name: 4-(cyanomethoxy)-3-[(E)-3-[4-(4-phenoxybutoxy)phenyl]prop-2-enoyl]benzoic 4-(cyanomethoxy)-3-[(E)-3-[4-(4-…

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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) 5.77 15.46 -55.57 0 7 -1 109 470.501 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 3900 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

Rings

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

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