UCSF

ZINC13539741

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 27 No

Popular Name: DNC000162 DNC000162

Find On: PubMed — Wikipedia — Google

CAS Number: 73536-95-5

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) -0.74 -1.4 -65.19 6 14 -1 218 442.263 6 ↓
Mid Mid (pH 6-8) -1.92 0.87 -231.59 4 14 -3 218 440.247 6 ↓
Lo Low (pH 4.5-6) -0.74 -5.71 -75.71 7 14 0 220 443.271 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.29 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 8800 0.26 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.36 Functional ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX1_HUMAN P51575 P2X Purinoceptor 1, Human 2500 0.29 Functional ≤ 10μM
P2RX3_HUMAN P56373 P2X Purinoceptor 3, Human 8800 0.26 Functional ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 96 0.36 Functional ≤ 10μM
P2Y12_RAT Q9EPX4 Purinergic Receptor P2Y12, Rat 82 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ADP signalling through P2Y purinoceptor 1
ADP signalling through P2Y purinoceptor 12
Elevation of cytosolic Ca2+ levels
G alpha (i) signalling events
G alpha (q) signalling events
P2Y receptors
Platelet homeostasis

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

No pre-computed analogs available. Try a structural similarity search.