UCSF

ZINC49745571

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2010 45 No

Popular Name: (4S)-4-[[4-[4-(hydroxymethyl)-1-piperidyl]-6-phenyl-pyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycar (4S)-4-[[4-[4-(hydroxymethyl)-1-…

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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) 3.47 10.74 -59.12 2 12 -1 155 622.743 14 ↓
Mid Mid (pH 6-8) 3.47 11.1 -55.89 3 12 0 157 623.751 14 ↓

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 2 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 2.4 0.27 Binding ≤ 1μM
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 2.4 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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