UCSF

ZINC00596951

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 28 Yes

Popular Name: 2-[[3-(2-QUINOLINYLMETHOXY)PHENYL]AMINO]BENZOIC ACID HYDROCHLORIDE 2-[[3-(2-QUINOLINYLMETHOXY)PHENY…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 105350-26-3 , [105350-26-3]

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) 5.68 11.31 -55.8 1 5 -1 74 369.4 6 ↓

Vendor Notes

Note Type Comments Provided By
therap LTD4/ LTE4 antagonist MicroSource Spectrum

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 23 0.38 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.38 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.25 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 3 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 23 0.38 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 10000 0.25 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 2000 0.28 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 2000 0.28 Binding ≤ 10μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 23 0.38 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 3 0.43 Functional ≤ 10μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 23 0.38 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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