UCSF

ZINC14254643

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Substance Information

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

Popular Name: (2R)-7-[3-[3-methoxy-2-propyl-4-(2-thioxo-3H-thiazol-4-yl)phenoxy]propoxy]-8-propyl-chroman-2-carbox (2R)-7-[3-[3-methoxy-2-propyl-4-…

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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) 7.29 15.29 -100.22 0 7 -2 90 555.718 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 890 0.22 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.23 Functional ≤ 10μM
LT4R2-1-E Leukotriene B4 Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.23 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 520 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 890 0.22 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 890 0.22 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1200 0.22 Functional ≤ 10μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 520 0.23 Functional ≤ 10μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 520 0.23 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% )