UCSF

ZINC27317060

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 34 Yes

Popular Name: 1-butyl-4-[[4-hydroxy-2-(8-phenyloctylsulfanyl)pyrimidin-5-yl]methyl]pyridin-2-one 1-butyl-4-[[4-hydroxy-2-(8-pheny…

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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) 7.27 16.78 -24.18 1 5 0 68 479.69 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAFA-1-E LDL-associated Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 780 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAFA_HUMAN Q13093 LDL-associated Phospholipase A2, Human 780 0.25 Binding ≤ 1μM
PAFA_HUMAN Q13093 LDL-associated Phospholipase A2, Human 780 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis, secretion, and deacylation of Ghrelin

Rings

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

No pre-computed analogs available. Try a structural similarity search.