UCSF

ZINC49614726

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 47 No

Popular Name: (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methoxymethyl)-1-piperidyl]-6-phenyl-pyridine-2-ca (4S)-5-(4-hexoxycarbonylpiperazi…

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) 4.59 14.29 -55.49 2 12 0 146 651.805 16 ↓
Hi High (pH 8-9.5) 4.59 13.92 -58.47 1 12 -1 144 650.797 16 ↓

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 33 0.22 Binding ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 7600 0.15 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 33 0.22 Binding ≤ 1μM
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 33 0.22 Binding ≤ 10μM
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 7600 0.15 Functional ≤ 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% )