UCSF

ZINC26732938

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2009 41 No

Popular Name: 4-[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl] 4-[(1R)-1-[3-[(E)-2-(7-chloro-2-…

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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) 8.47 18.42 -53.76 1 4 -1 73 587.205 12 ↓
Lo Low (pH 4.5-6) 8.47 17.29 -14.41 2 4 0 70 588.213 12 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0480717A1; EP0480717B1; US5270324; US5565473; US5856322 IBM Patent Data

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 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 0.3 0.33 Binding ≤ 1μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 0.3 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

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

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