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3 similar compounds to monomer 50308889

Compile data set for download or QSAR
Wt: 419.4
BDBM50308874
Wt: 389.4
BDBM50308888
Wt: 332.3
BDBM50418823

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50308874,50308888,50418823   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50308874
PNG
(3,4-Dimethoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C24H25N3O4/c1-30-21-7-6-20(15-22(21)31-2)24(29)27-16-18-4-3-5-19(14-18)23(28)26-13-10-17-8-11-25-12-9-17/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BQ substrate by fluorescence assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50418823
PNG
(CHEMBL1796283)
Show SMILES Cc1ccc(Oc2ccc(cc2)C(=O)NCCc2ccncc2)cc1
Show InChI InChI=1S/C21H20N2O2/c1-16-2-6-19(7-3-16)25-20-8-4-18(5-9-20)21(24)23-15-12-17-10-13-22-14-11-17/h2-11,13-14H,12,15H2,1H3,(H,23,24)
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n/an/a>3.98E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate


Bioorg Med Chem Lett 21: 4215-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.075
BindingDB Entry DOI: 10.7270/Q2WH2R89
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50308874
PNG
(3,4-Dimethoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C24H25N3O4/c1-30-21-7-6-20(15-22(21)31-2)24(29)27-16-18-4-3-5-19(14-18)23(28)26-13-10-17-8-11-25-12-9-17/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 by LCMS/MS assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50308874
PNG
(3,4-Dimethoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C24H25N3O4/c1-30-21-7-6-20(15-22(21)31-2)24(29)27-16-18-4-3-5-19(14-18)23(28)26-13-10-17-8-11-25-12-9-17/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 by LCMS/MS assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50308874
PNG
(3,4-Dimethoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C24H25N3O4/c1-30-21-7-6-20(15-22(21)31-2)24(29)27-16-18-4-3-5-19(14-18)23(28)26-13-10-17-8-11-25-12-9-17/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 by LCMS/MS assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50308888
PNG
(3-Methoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)-ben...)
Show SMILES COc1cccc(c1)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C23H23N3O3/c1-29-21-7-3-6-20(15-21)23(28)26-16-18-4-2-5-19(14-18)22(27)25-13-10-17-8-11-24-12-9-17/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,25,27)(H,26,28)
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n/an/a>7.00E+6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50308874
PNG
(3,4-Dimethoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C24H25N3O4/c1-30-21-7-6-20(15-22(21)31-2)24(29)27-16-18-4-3-5-19(14-18)23(28)26-13-10-17-8-11-25-12-9-17/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50308874
PNG
(3,4-Dimethoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C24H25N3O4/c1-30-21-7-6-20(15-22(21)31-2)24(29)27-16-18-4-3-5-19(14-18)23(28)26-13-10-17-8-11-25-12-9-17/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human ROCK1 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50308874
PNG
(3,4-Dimethoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C24H25N3O4/c1-30-21-7-6-20(15-22(21)31-2)24(29)27-16-18-4-3-5-19(14-18)23(28)26-13-10-17-8-11-25-12-9-17/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by LCMS/MS assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50308874
PNG
(3,4-Dimethoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C24H25N3O4/c1-30-21-7-6-20(15-22(21)31-2)24(29)27-16-18-4-3-5-19(14-18)23(28)26-13-10-17-8-11-25-12-9-17/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 by LCMS/MS assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair