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BDBM50302727 (S)-4-(6-(4-((methylamino)methyl)piperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid::CHEMBL567416

SMILES: CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(nc(n1)-c1ccccc1)N1CCC(CNC)CC1

InChI Key: InChIKey=XUWSMMRMXJEUHY-SANMLTNESA-N

Data: 1 KI  1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50302727   
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))
BDBM50302727
PNG
((S)-4-(6-(4-((methylamino)methyl)piperidin-1-yl)-2...)
Show SMILES CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(nc(n1)-c1ccccc1)N1CCC(CNC)CC1 |r|
Show InChI InChI=1S/C33H47N7O6/c1-3-4-8-21-46-33(45)40-19-17-39(18-20-40)32(44)26(11-12-29(41)42)36-31(43)27-22-28(38-15-13-24(14-16-38)23-34-2)37-30(35-27)25-9-6-5-7-10-25/h5-7,9-10,22,24,26,34H,3-4,8,11-21,23H2,1-2H3,(H,36,43)(H,41,42)/t26-/m0/s1
PDB

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UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant P2Y12 receptor expressed in CHO cells by radioligand binding assay


Bioorg Med Chem Lett 19: 6148-56 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.017
BindingDB Entry DOI: 10.7270/Q2B27VCB
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302727
PNG
((S)-4-(6-(4-((methylamino)methyl)piperidin-1-yl)-2...)
Show SMILES CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(nc(n1)-c1ccccc1)N1CCC(CNC)CC1 |r|
Show InChI InChI=1S/C33H47N7O6/c1-3-4-8-21-46-33(45)40-19-17-39(18-20-40)32(44)26(11-12-29(41)42)36-31(43)27-22-28(38-15-13-24(14-16-38)23-34-2)37-30(35-27)25-9-6-5-7-10-25/h5-7,9-10,22,24,26,34H,3-4,8,11-21,23H2,1-2H3,(H,36,43)(H,41,42)/t26-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 740n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 6148-56 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.017
BindingDB Entry DOI: 10.7270/Q2B27VCB
More data for this
Ligand-Target Pair