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BDBM50100244 CHEMBL3325893

SMILES: CCCC(=O)c1cnn([C@H]2CC[C@@H](CC2)NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(Cl)cc23)c1C

InChI Key: InChIKey=UHGGAGLUOXPABX-YHBQERECNA-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 = 50100244   
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)
BDBM50100244
PNG
(CHEMBL3325893)
Show SMILES CCCC(=O)c1cnn([C@H]2CC[C@@H](CC2)NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(Cl)cc23)c1C |r,wU:12.15,wD:9.8,(-7.06,-5.13,;-5.65,-4.5,;-4.4,-5.4,;-3,-4.78,;-2.85,-3.25,;-1.75,-5.68,;-1.75,-7.22,;-.29,-7.7,;.62,-6.45,;2.16,-6.45,;2.93,-7.79,;4.47,-7.79,;5.24,-6.45,;4.47,-5.12,;2.93,-5.12,;6.78,-6.45,;7.48,-5.08,;6.64,-3.79,;9.02,-5,;9.99,-6.2,;11.43,-5.65,;12.72,-6.48,;12.72,-8.02,;11.38,-8.79,;14.05,-8.79,;15.38,-8.02,;16.72,-8.79,;16.72,-10.33,;18.05,-11.1,;15.38,-11.1,;14.05,-10.33,;11.35,-4.11,;12.43,-3.02,;12.04,-1.53,;10.55,-1.13,;10.15,.36,;9.46,-2.22,;9.86,-3.71,;-.29,-5.21,;.19,-3.74,)|
Show InChI InChI=1/C30H39ClN6O3/c1-4-5-28(38)25-17-32-37(20(25)2)23-9-7-22(8-10-23)33-30(40)26-18-36(27-11-6-21(31)16-24(26)27)19-29(39)35-14-12-34(3)13-15-35/h6,11,16-18,22-23H,4-5,7-10,12-15,19H2,1-3H3,(H,33,40)/t22-,23-
PDB

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PC sid
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n/an/a 150n/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))
BDBM50100244
PNG
(CHEMBL3325893)
Show SMILES CCCC(=O)c1cnn([C@H]2CC[C@@H](CC2)NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(Cl)cc23)c1C |r,wU:12.15,wD:9.8,(-7.06,-5.13,;-5.65,-4.5,;-4.4,-5.4,;-3,-4.78,;-2.85,-3.25,;-1.75,-5.68,;-1.75,-7.22,;-.29,-7.7,;.62,-6.45,;2.16,-6.45,;2.93,-7.79,;4.47,-7.79,;5.24,-6.45,;4.47,-5.12,;2.93,-5.12,;6.78,-6.45,;7.48,-5.08,;6.64,-3.79,;9.02,-5,;9.99,-6.2,;11.43,-5.65,;12.72,-6.48,;12.72,-8.02,;11.38,-8.79,;14.05,-8.79,;15.38,-8.02,;16.72,-8.79,;16.72,-10.33,;18.05,-11.1,;15.38,-11.1,;14.05,-10.33,;11.35,-4.11,;12.43,-3.02,;12.04,-1.53,;10.55,-1.13,;10.15,.36,;9.46,-2.22,;9.86,-3.71,;-.29,-5.21,;.19,-3.74,)|
Show InChI InChI=1/C30H39ClN6O3/c1-4-5-28(38)25-17-32-37(20(25)2)23-9-7-22(8-10-23)33-30(40)26-18-36(27-11-6-21(31)16-24(26)27)19-29(39)35-14-12-34(3)13-15-35/h6,11,16-18,22-23H,4-5,7-10,12-15,19H2,1-3H3,(H,33,40)/t22-,23-
PDB

Reactome pathway
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UniProtKB/SwissProt

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antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 40n/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