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4 similar compounds to monomer 50364649

Compile data set for download or QSAR
Wt: 414.4
BDBM50364647
Wt: 428.4
BDBM50364648
Wt: 442.5
BDBM50364650
Wt: 448.9
BDBM50364651

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50364647,50364648,50364650,50364651   
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
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50364647
PNG
(CHEMBL1951344)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
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n/an/a 1.37E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50364647
PNG
(CHEMBL1951344)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
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n/an/a 201n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50364647
PNG
(CHEMBL1951344)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
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n/an/a 560n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Bioorg Med Chem Lett 22: 1611-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.125
BindingDB Entry DOI: 10.7270/Q2T72HXJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50364648
PNG
(CHEMBL1951345)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3n(C)ccc23)c1
Show InChI InChI=1S/C24H24N6O2/c1-15(2)27-23(31)17-5-4-6-19(13-17)29-24(32)28-18-9-7-16(8-10-18)21-20-11-12-30(3)22(20)26-14-25-21/h4-15H,1-3H3,(H,27,31)(H2,28,29,32)
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n/an/a 2.90E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Bioorg Med Chem Lett 22: 1611-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.125
BindingDB Entry DOI: 10.7270/Q2T72HXJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364651
PNG
(CHEMBL1951348)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]cc(Cl)c23)c1
Show InChI InChI=1S/C23H21ClN6O2/c1-13(2)28-22(31)15-4-3-5-17(10-15)30-23(32)29-16-8-6-14(7-9-16)20-19-18(24)11-25-21(19)27-12-26-20/h3-13H,1-2H3,(H,28,31)(H,25,26,27)(H2,29,30,32)
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n/an/a 4.40E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Bioorg Med Chem Lett 22: 1611-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.125
BindingDB Entry DOI: 10.7270/Q2T72HXJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50364651
PNG
(CHEMBL1951348)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]cc(Cl)c23)c1
Show InChI InChI=1S/C23H21ClN6O2/c1-13(2)28-22(31)15-4-3-5-17(10-15)30-23(32)29-16-8-6-14(7-9-16)20-19-18(24)11-25-21(19)27-12-26-20/h3-13H,1-2H3,(H,28,31)(H,25,26,27)(H2,29,30,32)
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n/an/a 1.40E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Bioorg Med Chem Lett 22: 1611-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.125
BindingDB Entry DOI: 10.7270/Q2T72HXJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364647
PNG
(CHEMBL1951344)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
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n/an/a 3.40E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Bioorg Med Chem Lett 22: 1611-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.125
BindingDB Entry DOI: 10.7270/Q2T72HXJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364650
PNG
(CHEMBL1951347)
Show SMILES CCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(c4)C(=O)NC(C)C)cc3)c12
Show InChI InChI=1S/C25H26N6O2/c1-4-16-13-26-23-21(16)22(27-14-28-23)17-8-10-19(11-9-17)30-25(33)31-20-7-5-6-18(12-20)24(32)29-15(2)3/h5-15H,4H2,1-3H3,(H,29,32)(H,26,27,28)(H2,30,31,33)
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n/an/a 8.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Bioorg Med Chem Lett 22: 1611-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.125
BindingDB Entry DOI: 10.7270/Q2T72HXJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50364650
PNG
(CHEMBL1951347)
Show SMILES CCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(c4)C(=O)NC(C)C)cc3)c12
Show InChI InChI=1S/C25H26N6O2/c1-4-16-13-26-23-21(16)22(27-14-28-23)17-8-10-19(11-9-17)30-25(33)31-20-7-5-6-18(12-20)24(32)29-15(2)3/h5-15H,4H2,1-3H3,(H,29,32)(H,26,27,28)(H2,30,31,33)
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n/an/a 4.60E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Bioorg Med Chem Lett 22: 1611-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.125
BindingDB Entry DOI: 10.7270/Q2T72HXJ
More data for this
Ligand-Target Pair