UCSF

ZINC56843486

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 46 No

Popular Name: (4R)-4-[[4-(4-acetylpiperazin-1-yl)-6-phenyl-pyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpi (4R)-4-[[4-(4-acetylpiperazin-1-…

Find On: PubMed — Wikipedia — Google

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) 2.58 12.62 -66.19 2 13 0 157 636.75 13 ↓
Mid Mid (pH 6-8) 2.58 12.25 -65.64 1 13 -1 156 635.742 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 22 0.23 Binding ≤ 1μM
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 22 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ADP signalling through P2Y purinoceptor 12
G alpha (i) signalling events
P2Y receptors

Rings

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

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