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BDBM50055601 CHEMBL3325651

SMILES: CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCCCC3CN)c3ccc(C)cc23)cc1

InChI Key: InChIKey=OPMWQKMHURGSRY-UHFFFAOYNA-N

Data: 2 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 2 hits for monomerid = 50055601   
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


(Homo sapiens (Human))
BDBM50055601
PNG
(CHEMBL3325651)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCCCC3CN)c3ccc(C)cc23)cc1
Show InChI InChI=1/C32H38N6O3/c1-4-7-30(39)27-18-34-38(22(27)3)24-12-10-23(11-13-24)35-32(41)28-19-36(29-14-9-21(2)16-26(28)29)20-31(40)37-15-6-5-8-25(37)17-33/h9-14,16,18-19,25H,4-8,15,17,20,33H2,1-3H3,(H,35,41)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 111n/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


(Rattus norvegicus)
BDBM50055601
PNG
(CHEMBL3325651)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCCCC3CN)c3ccc(C)cc23)cc1
Show InChI InChI=1/C32H38N6O3/c1-4-7-30(39)27-18-34-38(22(27)3)24-12-10-23(11-13-24)35-32(41)28-19-36(29-14-9-21(2)16-26(28)29)20-31(40)37-15-6-5-8-25(37)17-33/h9-14,16,18-19,25H,4-8,15,17,20,33H2,1-3H3,(H,35,41)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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 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