UCSF

ZINC13540486

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 29 No

CAS Number: 35763-29-2

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) -4.36 -3.29 -374.05 3 16 -4 259 496.176 8
Mid Mid (pH 6-8) -4.36 -4.44 -237.97 4 16 -3 256 497.184 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RY2-1-E Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.35 Functional ≤ 10μM
P2RY4-1-E Pyrimidinergic Receptor P2Y4 (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.31 Functional ≤ 10μM
P2RY6-1-E Pyrimidinergic Receptor P2Y6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RY2_HUMAN P41231 Purinergic Receptor P2Y2, Human 35 0.36 Functional ≤ 10μM
P2RY4_HUMAN P51582 Pyrimidinergic Receptor P2Y4, Human 1770 0.28 Functional ≤ 10μM
P2RY6_HUMAN Q15077 Pyrimidinergic Receptor P2Y6, Human 1500 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
P2Y receptors

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