UCSF

ZINC13741955

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 36 Yes

Popular Name: 7-[3-(4-ACETYL-3-HYDROXY-2-PROPYLPHENOXY)-2-HYDROXYPROPOXY]-4-OXO-8-PROPYL-4H-1-BENZOPYRAN-2-CARBOXYLIC ACID 7-[3-(4-ACETYL-3-HYDROXY-2-PROPY…

Find On: PubMed — Wikipedia — Google

CAS Number: 40786-08-1

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) 4.77 10.26 -59.01 2 9 -1 146 497.52 12 ↓
Hi High (pH 8-9.5) 4.77 11.27 -106.46 1 9 -2 149 496.512 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 940 0.23 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.22 Binding ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2007 0.22 Binding ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.21 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1580 0.23 Binding ≤ 10μM
THAS-2-E Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.19 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.27 Functional ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.24 Functional ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.27 Functional ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.24 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 35 0.29 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 940 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 1000 0.23 Binding ≤ 1μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 1000 0.23 Binding ≤ 1μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 1000 0.23 Binding ≤ 10μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 1000 0.23 Binding ≤ 10μM
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 1580 0.23 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 10000 0.19 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 120 0.27 Functional ≤ 10μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 50.1187234 0.28 Functional ≤ 10μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 50.1187234 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
G alpha (q) signalling events
Leukotriene receptors
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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