UCSF

ZINC13758984

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 31 No

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

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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) 6.80 14.32 -60.74 0 4 -1 62 493.819 9 ↓
Lo Low (pH 4.5-6) 6.80 14.52 -56.42 1 4 0 63 494.827 9 ↓

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 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 1.3 0.40 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 1.3 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

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