UCSF

ZINC13758982

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 32 No

Popular Name: (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridyl]prop-2-enoic (E)-3-[6-[(2,6-dichlorophenyl)su…

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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) 6.17 13.1 -62.22 0 5 -1 71 489.4 10 ↓
Lo Low (pH 4.5-6) 6.17 13.3 -57.03 1 5 0 73 490.408 10 ↓

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 1 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 1.2 0.39 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 1.2 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

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