UCSF

ZINC34804822

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 25th, 2009 27 No

Popular Name: [(2S,3R,5S)-5-(6-amino-2-chloro-purin-9-yl)-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [(2S,3R,5S)-5-(6-amino-2-chloro-…

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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) -1.23 1.5 -331.39 2 14 -4 224 441.617 6 ↓
Mid Mid (pH 6-8) -1.23 0.35 -209.68 3 14 -3 221 442.625 6 ↓
Mid Mid (pH 6-8) -1.23 0.34 -208.22 3 14 -3 221 442.625 6 ↓
Lo Low (pH 4.5-6) -1.23 -0.8 -102.02 4 14 -2 218 443.633 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 651 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 2010 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ADP signalling through P2Y purinoceptor 1
G alpha (q) signalling events
P2Y receptors

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