UCSF

ZINC27316618

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 22 Yes

Popular Name: 2-benzylsulfanyl-5-(3-pyridylmethyl)pyrimidin-4-ol 2-benzylsulfanyl-5-(3-pyridylmet…

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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) 3.23 8.25 -12.45 1 4 0 59 309.394 5 ↓
Lo Low (pH 4.5-6) 3.23 7.78 -43.43 2 4 1 60 310.402 5 ↓

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 1100 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAFA_HUMAN Q13093 LDL-associated Phospholipase A2, Human 1100 0.38 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.