UCSF

ZINC03784127

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) 4.71 16.32 -61.07 0 5 -1 73 514.092 11

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 3 0.35 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.26 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7570 0.21 Binding ≤ 10μM
MRP2-1-E Canalicular Multispecific Organic Anion Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 0.2 0.40 Binding ≤ 1μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 0.2 0.40 Binding ≤ 1μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 600 0.26 Binding ≤ 1μM
MRP2_HUMAN Q92887 Canalicular Multispecific Organic Anion Transporter 1, Human 10000 0.21 Binding ≤ 10μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 0.2 0.40 Binding ≤ 10μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 0.2 0.40 Binding ≤ 10μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 2850 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ABC-family proteins mediated transport
Cobalamin (Cbl, vitamin B12) transport and metabolism
G alpha (q) signalling events
Leukotriene receptors
Synthesis of Leukotrienes (LT) and Eoxins (EX)

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