UCSF

ZINC03803377

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 29 Yes

Popular Name: CINALUKAST CINALUKAST

Find On: PubMed — Wikipedia — Google

CAS Number: 128312-51-6

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 12.36 -63.72 1 5 -1 82 411.547 9 ↓
Lo Low (pH 4.5-6) 4.36 9.9 -10.34 2 5 0 79 412.555 9 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.72e-04 g/l DrugBank-approved

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 6 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 6.4 0.40 Binding ≤ 1μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 6.4 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

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