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BDBM50100271 CHEMBL3326904

SMILES: CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)n2cc(CCCC(O)=O)c3ccc(C)cc23)cc1

InChI Key: InChIKey=CNEUIUYUJUBTAI-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 = 50100271   
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)
BDBM50100271
PNG
(CHEMBL3326904)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)n2cc(CCCC(O)=O)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C28H30N4O4/c1-4-6-26(33)24-16-29-32(19(24)3)22-12-10-21(11-13-22)30-28(36)31-17-20(7-5-8-27(34)35)23-14-9-18(2)15-25(23)31/h9-17H,4-8H2,1-3H3,(H,30,36)(H,34,35)
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PC sid
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PubMed
n/an/a>3.00E+4n/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))
BDBM50100271
PNG
(CHEMBL3326904)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)n2cc(CCCC(O)=O)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C28H30N4O4/c1-4-6-26(33)24-16-29-32(19(24)3)22-12-10-21(11-13-22)30-28(36)31-17-20(7-5-8-27(34)35)23-14-9-18(2)15-25(23)31/h9-17H,4-8H2,1-3H3,(H,30,36)(H,34,35)
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PC sid
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n/an/a 47n/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))
BDBM50100271
PNG
(CHEMBL3326904)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)n2cc(CCCC(O)=O)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C28H30N4O4/c1-4-6-26(33)24-16-29-32(19(24)3)22-12-10-21(11-13-22)30-28(36)31-17-20(7-5-8-27(34)35)23-14-9-18(2)15-25(23)31/h9-17H,4-8H2,1-3H3,(H,30,36)(H,34,35)
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>3.00E+4n/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