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BDBM50356602 CHEMBL1909989

SMILES: COc1ccc(cc1)N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O

InChI Key: InChIKey=JSBRNGDYGFBUPK-UHFFFAOYSA-N

Data: 3 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50356602   
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
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50356602
PNG
(CHEMBL1909989)
Show SMILES COc1ccc(cc1)N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C22H19Cl2N3O2/c1-12-17(10-25)20(16-8-3-13(23)9-19(16)24)18-11-27(22(28)21(18)26-12)14-4-6-15(29-2)7-5-14/h3-9H,10-11,25H2,1-2H3
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Article
PubMed
11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50356602
PNG
(CHEMBL1909989)
Show SMILES COc1ccc(cc1)N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C22H19Cl2N3O2/c1-12-17(10-25)20(16-8-3-13(23)9-19(16)24)18-11-27(22(28)21(18)26-12)14-4-6-15(29-2)7-5-14/h3-9H,10-11,25H2,1-2H3
PDB

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PC sid
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Article
PubMed
688n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP8


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50356602
PNG
(CHEMBL1909989)
Show SMILES COc1ccc(cc1)N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C22H19Cl2N3O2/c1-12-17(10-25)20(16-8-3-13(23)9-19(16)24)18-11-27(22(28)21(18)26-12)14-4-6-15(29-2)7-5-14/h3-9H,10-11,25H2,1-2H3
PDB

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PC cid
PC sid
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Article
PubMed
971n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP9


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356602
PNG
(CHEMBL1909989)
Show SMILES COc1ccc(cc1)N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C22H19Cl2N3O2/c1-12-17(10-25)20(16-8-3-13(23)9-19(16)24)18-11-27(22(28)21(18)26-12)14-4-6-15(29-2)7-5-14/h3-9H,10-11,25H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

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Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair