UCSF

ZINC01549565

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2005 25 Yes

Popular Name: c1ccc2c(c1)ccc(n2)COc3cccc(c3)CCCCC(=O)O c1ccc2c(c1)ccc(n2)COc3cccc(c3)CC…

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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) 4.36 0.64 -51.02 0 4 -1 62 334.395 8 ↓
Lo Low (pH 4.5-6) 4.36 0.68 -65.39 1 4 0 63 335.403 8 ↓

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 100 0.39 Binding ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 370 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 100 0.39 Binding ≤ 1μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 100 0.39 Binding ≤ 1μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 100 0.39 Binding ≤ 10μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 100 0.39 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 370 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

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