UCSF

ZINC14254636

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 38 No

Popular Name: (2R)-7-[3-[4-(2-aminothiazol-4-yl)-3-methoxy-2-propyl-phenoxy]propoxy]-8-propyl-chroman-2-carboxylic (2R)-7-[3-[4-(2-aminothiazol-4-y…

Find On: PubMed — Wikipedia — Google

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) 6.38 13.83 -60.01 2 8 -1 116 539.674 13 ↓
Lo Low (pH 4.5-6) 6.38 13.87 -76.88 3 8 0 117 540.682 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.24 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.21 Functional ≤ 10μM
LT4R2-1-E Leukotriene B4 Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.21 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 1500 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 0.24 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 320 0.24 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1500 0.21 Functional ≤ 10μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 1500 0.21 Functional ≤ 10μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 1500 0.21 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

Rings

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