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BDBM50100187 CHEMBL3325631

SMILES: Cl.CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(C)cc23)cc1

InChI Key: InChIKey=DZMXUEOBHHOQQD-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50100187   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Purinergic receptor P2Y12


(Rattus norvegicus)
BDBM50100187
PNG
(CHEMBL3325631)
Show SMILES Cl.CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C31H36N6O3.ClH/c1-5-6-29(38)26-18-32-37(22(26)3)24-10-8-23(9-11-24)33-31(40)27-19-36(28-12-7-21(2)17-25(27)28)20-30(39)35-15-13-34(4)14-16-35;/h7-12,17-19H,5-6,13-16,20H2,1-4H3,(H,33,40);1H
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PC sid
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n/an/a 500n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation


J Med Chem 57: 7293-316 (2014)


Article DOI: 10.1021/jm500588w
BindingDB Entry DOI: 10.7270/Q2D79D21
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50100187
PNG
(CHEMBL3325631)
Show SMILES Cl.CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C31H36N6O3.ClH/c1-5-6-29(38)26-18-32-37(22(26)3)24-10-8-23(9-11-24)33-31(40)27-19-36(28-12-7-21(2)17-25(27)28)20-30(39)35-15-13-34(4)14-16-35;/h7-12,17-19H,5-6,13-16,20H2,1-4H3,(H,33,40);1H
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PC sid
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n/an/a 31n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis


J Med Chem 57: 7293-316 (2014)


Article DOI: 10.1021/jm500588w
BindingDB Entry DOI: 10.7270/Q2D79D21
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50100187
PNG
(CHEMBL3325631)
Show SMILES Cl.CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C31H36N6O3.ClH/c1-5-6-29(38)26-18-32-37(22(26)3)24-10-8-23(9-11-24)33-31(40)27-19-36(28-12-7-21(2)17-25(27)28)20-30(39)35-15-13-34(4)14-16-35;/h7-12,17-19H,5-6,13-16,20H2,1-4H3,(H,33,40);1H
PDB

Reactome pathway
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UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation


J Med Chem 57: 7293-316 (2014)


Article DOI: 10.1021/jm500588w
BindingDB Entry DOI: 10.7270/Q2D79D21
More data for this
Ligand-Target Pair