UCSF

ZINC56843492

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Substance Information

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

Popular Name: (4R)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-(4-propylpiperazin-1-yl)pyridine-2-car (4R)-5-oxo-5-(4-pentoxycarbonylp…

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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) 4.10 15.01 -108.17 3 12 1 141 637.802 15 ↓
Hi High (pH 8-9.5) 4.10 12.48 -57.56 1 12 -1 138 635.786 15 ↓
Mid Mid (pH 6-8) 4.10 12.83 -55.17 2 12 0 140 636.794 15 ↓
Mid Mid (pH 6-8) 4.10 14.65 -84.42 2 12 0 140 636.794 15 ↓

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 29 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 29 0.23 Binding ≤ 1μM
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 29 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.