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BDBM50379716 CHEMBL2011125

SMILES: CC(C)N1Cc2c(nc(nc2NCc2cnc3ccccc3c2)N2CCN(CC2)C(C)=O)C1=O

InChI Key: InChIKey=CTNRCYKVGGRNOG-UHFFFAOYSA-N

Data: 3 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50379716   
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
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM50379716
PNG
(CHEMBL2011125)
Show SMILES CC(C)N1Cc2c(nc(nc2NCc2cnc3ccccc3c2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(20)27-14-18-12-19-6-4-5-7-21(19)26-13-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
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n/an/a 24n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 expressed in rat liver endothelium cells assessed as inhibition of the intracellular calcium increase after 30 to 4...


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50379716
PNG
(CHEMBL2011125)
Show SMILES CC(C)N1Cc2c(nc(nc2NCc2cnc3ccccc3c2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(20)27-14-18-12-19-6-4-5-7-21(19)26-13-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
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n/an/a 1.60E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9


Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM50379716
PNG
(CHEMBL2011125)
Show SMILES CC(C)N1Cc2c(nc(nc2NCc2cnc3ccccc3c2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(20)27-14-18-12-19-6-4-5-7-21(19)26-13-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
PDB

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UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
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n/an/a 24n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...


Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair