UCSF

ZINC11676975

Substance Information

In ZINC since Heavy atoms Benign functionality
March 3rd, 2008 36 Yes

CAS Number: 96565-55-8

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) 5.17 1.9 -59.27 1 8 -1 122 497.564 13

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 4000 0.21 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.20 Binding ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.20 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.25 Binding ≤ 10μM
LT4R2-1-E Leukotriene B4 Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.25 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.21 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 60 0.28 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 100 0.27 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4000 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 320 0.25 Binding ≤ 1μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 320 0.25 Binding ≤ 1μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 4000 0.21 Binding ≤ 10μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 8000 0.20 Binding ≤ 10μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 320 0.25 Binding ≤ 10μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 320 0.25 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 60 0.28 Functional ≤ 10μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 4000 0.21 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 4000 0.21 Functional ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 6000 0.20 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% )