UCSF

ZINC14233088

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 39 No

Popular Name: 3-[(1S)-1-[3-[(7-chloro-2-quinolyl)methoxy]phenyl]-3-[2-(dimethylcarbamoyl)phenyl]propyl]sulfanylpro 3-[(1S)-1-[3-[(7-chloro-2-quinol…

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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) 5.53 16.03 -54.57 0 6 -1 83 562.111 12 ↓
Lo Low (pH 4.5-6) 5.53 16.29 -73.4 1 6 0 84 563.119 12 ↓

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 1 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 0.95 0.32 Binding ≤ 1μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 0.95 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

Rings

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