UCSF

ZINC27214150

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 32 No

Popular Name: 3-[(R)-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-(2-dimethylaminoethylsulfanyl)methyl]sulfanylpro 3-[(R)-[3-[(E)-2-(7-chloro-2-qui…

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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) 5.56 16.52 -73.42 1 4 0 57 487.09 11 ↓
Hi High (pH 8-9.5) 5.56 13.98 -53.96 0 4 -1 56 486.082 11 ↓

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 60 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 60 0.32 Binding ≤ 1μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 60 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

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