UCSF

ZINC56843459

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 44 No

Popular Name: (4R)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenyl-pyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxyca (4R)-4-[[4-[3-(dimethylamino)aze…

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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) 3.20 11.23 -54.65 2 12 0 140 608.74 14 ↓
Mid Mid (pH 6-8) 3.20 10.85 -59.61 1 12 -1 138 607.732 14 ↓
Mid Mid (pH 6-8) 3.20 13.39 -84.23 2 12 0 140 608.74 14 ↓
Mid Mid (pH 6-8) 3.20 13.76 -107.94 3 12 1 141 609.748 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 6 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 5.5 0.26 Binding ≤ 1μM
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 5.5 0.26 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.