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PubMed code 21130659

Compile data set for download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM6760
PNG
((+)-K-252a | CHEMBL281948 | K-252a | methyl (15S,1...)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m0/s1
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20n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50216683
PNG
(1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane | ...)
Show SMILES Ic1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
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300n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50216681
PNG
(1-(5-chloronaphthalen-1-ylsulfonyl)-1,4-diazepane ...)
Show SMILES Clc1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
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3.80E+3n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50111446
PNG
(5-Chloro-naphthalene-1-sulfonic acid (6-amino-hexy...)
Show SMILES NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
Show InChI InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
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1.10E+5n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50334225
PNG
((E)-N-(1-(3-Bromophenylamino)-4-cyanoisoquinolin-7...)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2c(cnc(Nc3cccc(Br)c3)c2c1)C#N
Show InChI InChI=1S/C22H20BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-19-15(13-24)14-25-22(20(19)12-18)27-17-6-3-5-16(23)11-17/h3-9,11-12,14H,10H2,1-2H3,(H,25,27)(H,26,29)/b7-4+
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n/an/a 150n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50334224
PNG
(CHEMBL1641992 | N-(1-(3-Bromophenylamino)-4-cyanoi...)
Show SMILES CN1CCN(CCC(=O)Nc2ccc3c(cnc(Nc4cccc(Br)c4)c3c2)C#N)CC1
Show InChI InChI=1S/C24H25BrN6O/c1-30-9-11-31(12-10-30)8-7-23(32)28-20-5-6-21-17(15-26)16-27-24(22(21)14-20)29-19-4-2-3-18(25)13-19/h2-6,13-14,16H,7-12H2,1H3,(H,27,29)(H,28,32)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50334221
PNG
((S)-N-(1-(3-Bromophenylamino)-4-cyanoisoquinolin-7...)
Show SMILES Brc1cccc(Nc2ncc(C#N)c3ccc(NC(=O)[C@@H]4CCC(=O)N4)cc23)c1 |r|
Show InChI InChI=1S/C21H16BrN5O2/c22-13-2-1-3-14(8-13)25-20-17-9-15(4-5-16(17)12(10-23)11-24-20)26-21(29)18-6-7-19(28)27-18/h1-5,8-9,11,18H,6-7H2,(H,24,25)(H,26,29)(H,27,28)/t18-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50334226
PNG
(CHEMBL1641989 | N-(1-(3-Bromophenylamino)-4-cyanoi...)
Show SMILES CN(C)CCCC(=O)Nc1ccc2c(cnc(Nc3cccc(Br)c3)c2c1)C#N
Show InChI InChI=1S/C22H22BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-19-15(13-24)14-25-22(20(19)12-18)27-17-6-3-5-16(23)11-17/h3,5-6,8-9,11-12,14H,4,7,10H2,1-2H3,(H,25,27)(H,26,29)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50334223
PNG
(CHEMBL1641993 | N-(1-(3-Bromophenylamino)-4-cyanoi...)
Show SMILES Brc1cccc(Nc2ncc(C#N)c3ccc(NC(=O)CCN4CCOCC4)cc23)c1
Show InChI InChI=1S/C23H22BrN5O2/c24-17-2-1-3-18(12-17)28-23-21-13-19(4-5-20(21)16(14-25)15-26-23)27-22(30)6-7-29-8-10-31-11-9-29/h1-5,12-13,15H,6-11H2,(H,26,28)(H,27,30)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50334224
PNG
(CHEMBL1641992 | N-(1-(3-Bromophenylamino)-4-cyanoi...)
Show SMILES CN1CCN(CCC(=O)Nc2ccc3c(cnc(Nc4cccc(Br)c4)c3c2)C#N)CC1
Show InChI InChI=1S/C24H25BrN6O/c1-30-9-11-31(12-10-30)8-7-23(32)28-20-5-6-21-17(15-26)16-27-24(22(21)14-20)29-19-4-2-3-18(25)13-19/h2-6,13-14,16H,7-12H2,1H3,(H,27,29)(H,28,32)
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n/an/a 8.70E+3n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50334222
PNG
(CHEMBL1641994 | Ethyl 1-(3-Bromopheylamino)-4-cyan...)
Show SMILES CCOC(=O)Nc1ccc2c(cnc(Nc3cccc(Br)c3)c2c1)C#N
Show InChI InChI=1S/C19H15BrN4O2/c1-2-26-19(25)24-15-6-7-16-12(10-21)11-22-18(17(16)9-15)23-14-5-3-4-13(20)8-14/h3-9,11H,2H2,1H3,(H,22,23)(H,24,25)
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n/an/a 1.28E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50334227
PNG
(CHEMBL1641991 | N-(1-(3-Bromophenylamino)-4-cyanoi...)
Show SMILES CCC(=O)Nc1ccc2c(cnc(Nc3cccc(Br)c3)c2c1)C#N
Show InChI InChI=1S/C19H15BrN4O/c1-2-18(25)23-15-6-7-16-12(10-21)11-22-19(17(16)9-15)24-14-5-3-4-13(20)8-14/h3-9,11H,2H2,1H3,(H,22,24)(H,23,25)
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n/an/a 2.08E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 2.16E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50334225
PNG
((E)-N-(1-(3-Bromophenylamino)-4-cyanoisoquinolin-7...)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2c(cnc(Nc3cccc(Br)c3)c2c1)C#N
Show InChI InChI=1S/C22H20BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-19-15(13-24)14-25-22(20(19)12-18)27-17-6-3-5-16(23)11-17/h3-9,11-12,14H,10H2,1-2H3,(H,25,27)(H,26,29)/b7-4+
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n/an/a 2.36E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50334226
PNG
(CHEMBL1641989 | N-(1-(3-Bromophenylamino)-4-cyanoi...)
Show SMILES CN(C)CCCC(=O)Nc1ccc2c(cnc(Nc3cccc(Br)c3)c2c1)C#N
Show InChI InChI=1S/C22H22BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-19-15(13-24)14-25-22(20(19)12-18)27-17-6-3-5-16(23)11-17/h3,5-6,8-9,11-12,14H,4,7,10H2,1-2H3,(H,25,27)(H,26,29)
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n/an/a 2.51E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50334228
PNG
(CHEMBL1641998 | N-(1-(3-Bromophenylamino)-4-cyanoi...)
Show SMILES Brc1cccc(Nc2ncc(C#N)c3ccc(NC(=O)CCc4cc5ccccc5[nH]4)cc23)c1
Show InChI InChI=1S/C27H20BrN5O/c28-19-5-3-6-20(13-19)33-27-24-14-22(8-10-23(24)18(15-29)16-30-27)32-26(34)11-9-21-12-17-4-1-2-7-25(17)31-21/h1-8,10,12-14,16,31H,9,11H2,(H,30,33)(H,32,34)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50334229
PNG
(CHEMBL1641997 | N-(1-(3-Bromophenylamino)-4-cyanoi...)
Show SMILES Brc1cccc(Nc2ncc(C#N)c3ccc(NC(=O)c4ccoc4)cc23)c1
Show InChI InChI=1S/C21H13BrN4O2/c22-15-2-1-3-16(8-15)25-20-19-9-17(26-21(27)13-6-7-28-12-13)4-5-18(19)14(10-23)11-24-20/h1-9,11-12H,(H,24,25)(H,26,27)
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n/an/a 4.52E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50334220
PNG
(CHEMBL1641996 | N-(1-(3-Bromophenylamino)-4-cyanoi...)
Show SMILES Brc1cccc(Nc2ncc(C#N)c3ccc(NC(=O)c4ccco4)cc23)c1
Show InChI InChI=1S/C21H13BrN4O2/c22-14-3-1-4-15(9-14)25-20-18-10-16(26-21(27)19-5-2-8-28-19)6-7-17(18)13(11-23)12-24-20/h1-10,12H,(H,24,25)(H,26,27)
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n/an/a 5.56E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of EGFR by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%