UCSF

ZINC53227588

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2010 29 No

Popular Name: 2-Methylthio-adp trisodium salt 2-Methylthio-adp trisodium salt

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CAS Number: 34983-48-7

Other Names:

MFCD00153838

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) -1.05 -1.86 -249.9 4 15 -3 241 470.273 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RY1-1-E Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.39 Binding ≤ 10μM
P2RY1-1-E Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.39 Binding ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.41 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 738 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 10.3 0.39 Binding ≤ 1μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 10.3 0.39 Binding ≤ 10μM
P2RY1_MELGA P49652 P2Y Purinoceptor 1, Melga 2.5 0.42 Functional ≤ 10μM
P2RY1_RAT P49651 Purinergic Receptor P2Y1, Rat 100 0.34 Functional ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 11 0.38 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% )