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PubMed code 20000469

Compile data set for download or QSAR
Found 179 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
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14028
PNG
((S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]...)
Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(C)c12 |r|
Show InChI InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
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6n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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150n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50027431
PNG
(HYDROXYFASUDIL | Hydroxy-Fasudil)
Show SMILES Oc1nccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
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150n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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300n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50308898
PNG
(3-[3-(4-Amido-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES NC(=O)c1ccc(NC(=O)NCc2cccc(c2)C(=O)Nc2ccc3CCNCc3c2)cc1
Show InChI InChI=1S/C25H25N5O3/c26-23(31)18-5-7-21(8-6-18)30-25(33)28-14-16-2-1-3-19(12-16)24(32)29-22-9-4-17-10-11-27-15-20(17)13-22/h1-9,12-13,27H,10-11,14-15H2,(H2,26,31)(H,29,32)(H2,28,30,33)
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM14028
PNG
((S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]...)
Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(C)c12 |r|
Show InChI InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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n/an/a 14n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308858
PNG
(3-[3-(4-Amido-phenyl)-ureidomethyl]-N-(4-dimethyla...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(cc3)C(N)=O)c2)cc1
Show InChI InChI=1S/C25H27N5O3/c1-30(2)16-17-6-10-21(11-7-17)28-24(32)20-5-3-4-18(14-20)15-27-25(33)29-22-12-8-19(9-13-22)23(26)31/h3-14H,15-16H2,1-2H3,(H2,26,31)(H,28,32)(H2,27,29,33)
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n/an/a 14n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308897
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(2-piperidin...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCCC1CCCNC1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C23H27N5O2/c24-14-17-6-8-21(9-7-17)28-23(30)27-16-19-3-1-5-20(13-19)22(29)26-12-10-18-4-2-11-25-15-18/h1,3,5-9,13,18,25H,2,4,10-12,15-16H2,(H,26,29)(H2,27,28,30)
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a 33n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308859
PNG
(3-[3-(3-Chloro-4-cyano-phenyl)-ureidomethyl]-N-(3-...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)c(Cl)c3)c2)cc1
Show InChI InChI=1S/C25H24ClN5O2/c1-31(2)16-17-6-9-21(10-7-17)29-24(32)19-5-3-4-18(12-19)15-28-25(33)30-22-11-8-20(14-27)23(26)13-22/h3-13H,15-16H2,1-2H3,(H,29,32)(H2,28,30,33)
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n/an/a 45n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308875
PNG
(3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-is...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCN(C)Cc2c1
Show InChI InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
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n/an/a 46n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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n/an/a 48n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 53n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308861
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(4-dimethyla...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(cc3)C#N)c2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-30(2)17-19-8-12-22(13-9-19)28-24(31)21-5-3-4-20(14-21)16-27-25(32)29-23-10-6-18(15-26)7-11-23/h3-14H,16-17H2,1-2H3,(H,28,31)(H2,27,29,32)
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n/an/a 65n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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n/an/a 69n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308900
PNG
(3,4-Dimethoxy-N-[3-(3-piperidin-3-yl-propionylamin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(NC(=O)CCC2CCCNC2)c1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-10-9-19(14-22(21)31-2)24(29)26-16-18-5-3-7-20(13-18)27-23(28)11-8-17-6-4-12-25-15-17/h3,5,7,9-10,13-14,17,25H,4,6,8,11-12,15-16H2,1-2H3,(H,26,29)(H,27,28)
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n/an/a 73n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308894
PNG
(3-[3-(3-Cyano-phenyl)-ureidomethyl]-N-(2-piperidin...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCCC1CCCNC1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H27N5O2/c24-14-18-4-2-8-21(13-18)28-23(30)27-16-19-5-1-7-20(12-19)22(29)26-11-9-17-6-3-10-25-15-17/h1-2,4-5,7-8,12-13,17,25H,3,6,9-11,15-16H2,(H,26,29)(H2,27,28,30)
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n/an/a 89n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308867
PNG
(CHEMBL604249 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1C)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O3/c1-18-14-22(10-13-24(18)32-4)25(30)27-16-20-6-5-7-21(15-20)26(31)28-23-11-8-19(9-12-23)17-29(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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n/an/a 92n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308866
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1Cl)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
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n/an/a 92n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308867
PNG
(CHEMBL604249 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1C)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O3/c1-18-14-22(10-13-24(18)32-4)25(30)27-16-20-6-5-7-21(15-20)26(31)28-23-11-8-19(9-12-23)17-29(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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n/an/a 92n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 140n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308861
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(4-dimethyla...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(cc3)C#N)c2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-30(2)17-19-8-12-22(13-9-19)28-24(31)21-5-3-4-20(14-21)16-27-25(32)29-23-10-6-18(15-26)7-11-23/h3-14H,16-17H2,1-2H3,(H,28,31)(H2,27,29,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308877
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-4-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C24H31N3O4/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/h3-7,14-15,17,25H,8-13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308857
PNG
(3-[3-(3-Chloro-4-amido-phenyl)-ureidomethyl]-N-(4-...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)c(Cl)c3)c2)cc1
Show InChI InChI=1S/C25H26ClN5O3/c1-31(2)15-16-6-8-19(9-7-16)29-24(33)18-5-3-4-17(12-18)14-28-25(34)30-20-10-11-21(23(27)32)22(26)13-20/h3-13H,14-15H2,1-2H3,(H2,27,32)(H,29,33)(H2,28,30,34)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308860
PNG
(CHEMBL590826 | N-(4-Aminomethyl-phenyl)-3-[3-(4-cy...)
Show SMILES NCc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(cc3)C#N)c2)cc1
Show InChI InChI=1S/C23H21N5O2/c24-13-16-4-8-20(9-5-16)27-22(29)19-3-1-2-18(12-19)15-26-23(30)28-21-10-6-17(14-25)7-11-21/h1-12H,13,15,24H2,(H,27,29)(H2,26,28,30)
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n/an/a 210n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308866
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1Cl)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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n/an/a 230n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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n/an/a 260n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50308856
PNG
(3-[3-(3-Amido-phenyl)-ureidomethyl]-N-(4-dimethyla...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3cccc(c3)C(N)=O)c2)cc1
Show InChI InChI=1S/C25H27N5O3/c1-30(2)16-17-9-11-21(12-10-17)28-24(32)20-7-3-5-18(13-20)15-27-25(33)29-22-8-4-6-19(14-22)23(26)31/h3-14H,15-16H2,1-2H3,(H2,26,31)(H,28,32)(H2,27,29,33)
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n/an/a 290n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308873
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CNCCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-21-16-27-11-10-18(21)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308865
PNG
(CHEMBL589102 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1C(F)(F)F)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H26F3N3O3/c1-32(2)16-17-7-10-21(11-8-17)31-25(34)19-6-4-5-18(13-19)15-30-24(33)20-9-12-23(35-3)22(14-20)26(27,28)29/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(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 660n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50308867
PNG
(CHEMBL604249 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1C)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O3/c1-18-14-22(10-13-24(18)32-4)25(30)27-16-20-6-5-7-21(15-20)26(31)28-23-11-8-19(9-12-23)17-29(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308898
PNG
(3-[3-(4-Amido-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES NC(=O)c1ccc(NC(=O)NCc2cccc(c2)C(=O)Nc2ccc3CCNCc3c2)cc1
Show InChI InChI=1S/C25H25N5O3/c26-23(31)18-5-7-21(8-6-18)30-25(33)28-14-16-2-1-3-19(12-16)24(32)29-22-9-4-17-10-11-27-15-20(17)13-22/h1-9,12-13,27H,10-11,14-15H2,(H2,26,31)(H,29,32)(H2,28,30,33)
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n/an/a 770n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(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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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308899
PNG
(CHEMBL605360 | N-[3-(4-Hydroxymethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CO)cc1
Show InChI InChI=1S/C24H24N2O5/c1-30-21-11-8-19(13-22(21)31-2)23(28)25-14-17-4-3-5-18(12-17)24(29)26-20-9-6-16(15-27)7-10-20/h3-13,27H,14-15H2,1-2H3,(H,25,28)(H,26,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308879
PNG
(CHEMBL597522 | rac-3,4-dimethoxy-N-(3-((tetrahydro...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCC1CCCO1
Show InChI InChI=1S/C22H26N2O5/c1-27-19-9-8-17(12-20(19)28-2)22(26)23-13-15-5-3-6-16(11-15)21(25)24-14-18-7-4-10-29-18/h3,5-6,8-9,11-12,18H,4,7,10,13-14H2,1-2H3,(H,23,26)(H,24,25)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308864
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)c3ccc(OC(F)(F)F)c(Cl)c3)c2)cc1
Show InChI InChI=1S/C25H23ClF3N3O3/c1-32(2)15-16-6-9-20(10-7-16)31-24(34)18-5-3-4-17(12-18)14-30-23(33)19-8-11-22(21(26)13-19)35-25(27,28)29/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,34)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308875
PNG
(3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-is...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCN(C)Cc2c1
Show InChI InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


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


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308897
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(2-piperidin...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCCC1CCCNC1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C23H27N5O2/c24-14-17-6-8-21(9-7-17)28-23(30)27-16-19-3-1-5-20(13-19)22(29)26-12-10-18-4-2-11-25-15-18/h1,3,5-9,13,18,25H,2,4,10-12,15-16H2,(H,26,29)(H2,27,28,30)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
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

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308898
PNG
(3-[3-(4-Amido-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES NC(=O)c1ccc(NC(=O)NCc2cccc(c2)C(=O)Nc2ccc3CCNCc3c2)cc1
Show InChI InChI=1S/C25H25N5O3/c26-23(31)18-5-7-21(8-6-18)30-25(33)28-14-16-2-1-3-19(12-16)24(32)29-22-9-4-17-10-11-27-15-20(17)13-22/h1-9,12-13,27H,10-11,14-15H2,(H2,26,31)(H,29,32)(H2,28,30,33)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(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 3.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Homo sapiens (Human))
BDBM50308898
PNG
(3-[3-(4-Amido-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES NC(=O)c1ccc(NC(=O)NCc2cccc(c2)C(=O)Nc2ccc3CCNCc3c2)cc1
Show InChI InChI=1S/C25H25N5O3/c26-23(31)18-5-7-21(8-6-18)30-25(33)28-14-16-2-1-3-19(12-16)24(32)29-22-9-4-17-10-11-27-15-20(17)13-22/h1-9,12-13,27H,10-11,14-15H2,(H2,26,31)(H,29,32)(H2,28,30,33)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PRKG1


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308881
PNG
(CHEMBL610775 | rac-3-((3-(3-cyanophenyl)ureido)met...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCC1CCCO1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C21H22N4O3/c22-12-15-4-2-7-18(11-15)25-21(27)24-13-16-5-1-6-17(10-16)20(26)23-14-19-8-3-9-28-19/h1-2,4-7,10-11,19H,3,8-9,13-14H2,(H,23,26)(H2,24,25,27)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
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

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
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

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
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(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 4.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(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 4.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase N2


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 4.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(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>5.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308866
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1Cl)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308898
PNG
(3-[3-(4-Amido-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES NC(=O)c1ccc(NC(=O)NCc2cccc(c2)C(=O)Nc2ccc3CCNCc3c2)cc1
Show InChI InChI=1S/C25H25N5O3/c26-23(31)18-5-7-21(8-6-18)30-25(33)28-14-16-2-1-3-19(12-16)24(32)29-22-9-4-17-10-11-27-15-20(17)13-22/h1-9,12-13,27H,10-11,14-15H2,(H2,26,31)(H,29,32)(H2,28,30,33)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308875
PNG
(3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-is...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCN(C)Cc2c1
Show InChI InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308894
PNG
(3-[3-(3-Cyano-phenyl)-ureidomethyl]-N-(2-piperidin...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCCC1CCCNC1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H27N5O2/c24-14-18-4-2-8-21(13-18)28-23(30)27-16-19-5-1-7-20(12-19)22(29)26-11-9-17-6-3-10-25-15-17/h1-2,4-5,7-8,12-13,17,25H,3,6,9-11,15-16H2,(H,26,29)(H2,27,28,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308894
PNG
(3-[3-(3-Cyano-phenyl)-ureidomethyl]-N-(2-piperidin...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCCC1CCCNC1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H27N5O2/c24-14-18-4-2-8-21(13-18)28-23(30)27-16-19-5-1-7-20(12-19)22(29)26-11-9-17-6-3-10-25-15-17/h1-2,4-5,7-8,12-13,17,25H,3,6,9-11,15-16H2,(H,26,29)(H2,27,28,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308866
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1Cl)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308877
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-4-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C24H31N3O4/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/h3-7,14-15,17,25H,8-13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308861
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(4-dimethyla...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(cc3)C#N)c2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-30(2)17-19-8-12-22(13-9-19)28-24(31)21-5-3-4-20(14-21)16-27-25(32)29-23-10-6-18(15-26)7-11-23/h3-14H,16-17H2,1-2H3,(H,28,31)(H2,27,29,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308900
PNG
(3,4-Dimethoxy-N-[3-(3-piperidin-3-yl-propionylamin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(NC(=O)CCC2CCCNC2)c1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-10-9-19(14-22(21)31-2)24(29)26-16-18-5-3-7-20(13-18)27-23(28)11-8-17-6-4-12-25-15-17/h3,5,7,9-10,13-14,17,25H,4,6,8,11-12,15-16H2,1-2H3,(H,26,29)(H,27,28)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308894
PNG
(3-[3-(3-Cyano-phenyl)-ureidomethyl]-N-(2-piperidin...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCCC1CCCNC1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H27N5O2/c24-14-18-4-2-8-21(13-18)28-23(30)27-16-19-5-1-7-20(12-19)22(29)26-11-9-17-6-3-10-25-15-17/h1-2,4-5,7-8,12-13,17,25H,3,6,9-11,15-16H2,(H,26,29)(H2,27,28,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308861
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(4-dimethyla...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(cc3)C#N)c2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-30(2)17-19-8-12-22(13-9-19)28-24(31)21-5-3-4-20(14-21)16-27-25(32)29-23-10-6-18(15-26)7-11-23/h3-14H,16-17H2,1-2H3,(H,28,31)(H2,27,29,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308878
PNG
(3,4-dimethoxy-N-(3-(propylcarbamoyl)benzyl)benzami...)
Show SMILES CCCNC(=O)c1cccc(CNC(=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C20H24N2O4/c1-4-10-21-19(23)15-7-5-6-14(11-15)13-22-20(24)16-8-9-17(25-2)18(12-16)26-3/h5-9,11-12H,4,10,13H2,1-3H3,(H,21,23)(H,22,24)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308897
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(2-piperidin...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCCC1CCCNC1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C23H27N5O2/c24-14-17-6-8-21(9-7-17)28-23(30)27-16-19-3-1-5-20(13-19)22(29)26-12-10-18-4-2-11-25-15-18/h1,3,5-9,13,18,25H,2,4,10-12,15-16H2,(H,26,29)(H2,27,28,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308861
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(4-dimethyla...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(cc3)C#N)c2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-30(2)17-19-8-12-22(13-9-19)28-24(31)21-5-3-4-20(14-21)16-27-25(32)29-23-10-6-18(15-26)7-11-23/h3-14H,16-17H2,1-2H3,(H,28,31)(H2,27,29,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308866
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1Cl)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308875
PNG
(3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-is...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCN(C)Cc2c1
Show InChI InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308900
PNG
(3,4-Dimethoxy-N-[3-(3-piperidin-3-yl-propionylamin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(NC(=O)CCC2CCCNC2)c1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-10-9-19(14-22(21)31-2)24(29)26-16-18-5-3-7-20(13-18)27-23(28)11-8-17-6-4-12-25-15-17/h3,5,7,9-10,13-14,17,25H,4,6,8,11-12,15-16H2,1-2H3,(H,26,29)(H,27,28)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308877
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-4-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C24H31N3O4/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/h3-7,14-15,17,25H,8-13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50308875
PNG
(3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-is...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCN(C)Cc2c1
Show InChI InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308900
PNG
(3,4-Dimethoxy-N-[3-(3-piperidin-3-yl-propionylamin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(NC(=O)CCC2CCCNC2)c1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-10-9-19(14-22(21)31-2)24(29)26-16-18-5-3-7-20(13-18)27-23(28)11-8-17-6-4-12-25-15-17/h3,5,7,9-10,13-14,17,25H,4,6,8,11-12,15-16H2,1-2H3,(H,26,29)(H,27,28)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase N2


(Homo sapiens (Human))
BDBM50308877
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-4-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C24H31N3O4/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/h3-7,14-15,17,25H,8-13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKN2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cell division control protein 42 homolog


(Homo sapiens (Human))
BDBM50308897
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(2-piperidin...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCCC1CCCNC1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C23H27N5O2/c24-14-17-6-8-21(9-7-17)28-23(30)27-16-19-3-1-5-20(13-19)22(29)26-12-10-18-4-2-11-25-15-18/h1,3,5-9,13,18,25H,2,4,10-12,15-16H2,(H,26,29)(H2,27,28,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Cdc42


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308880
PNG
(3-((3-(3-cyanophenyl)ureido)methyl)-N-(2-(pyridin-...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCCc1ccncc1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H21N5O2/c24-15-18-3-2-6-21(14-18)28-23(30)27-16-19-4-1-5-20(13-19)22(29)26-12-9-17-7-10-25-11-8-17/h1-8,10-11,13-14H,9,12,16H2,(H,26,29)(H2,27,28,30)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PRKG1


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50308868
PNG
(CHEMBL590072 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)c3ccc(O)c(O)c3)c2)cc1
Show InChI InChI=1S/C24H25N3O4/c1-27(2)15-16-6-9-20(10-7-16)26-24(31)18-5-3-4-17(12-18)14-25-23(30)19-8-11-21(28)22(29)13-19/h3-13,28-29H,14-15H2,1-2H3,(H,25,30)(H,26,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308869
PNG
(CHEMBL589827 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H27N3O3/c1-28(2)17-18-7-11-22(12-8-18)27-25(30)21-6-4-5-19(15-21)16-26-24(29)20-9-13-23(31-3)14-10-20/h4-15H,16-17H2,1-3H3,(H,26,29)(H,27,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308863
PNG
(4-Cyano-N-[3-(4-dimethylaminomethyl-phenylcarbamoy...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)c3ccc(cc3)C#N)c2)cc1
Show InChI InChI=1S/C25H24N4O2/c1-29(2)17-19-8-12-23(13-9-19)28-25(31)22-5-3-4-20(14-22)16-27-24(30)21-10-6-18(15-26)7-11-21/h3-14H,16-17H2,1-2H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308870
PNG
(CHEMBL590323 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1cccc(c1)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H27N3O3/c1-28(2)17-18-10-12-22(13-11-18)27-25(30)20-7-4-6-19(14-20)16-26-24(29)21-8-5-9-23(15-21)31-3/h4-15H,16-17H2,1-3H3,(H,26,29)(H,27,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308858
PNG
(3-[3-(4-Amido-phenyl)-ureidomethyl]-N-(4-dimethyla...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(cc3)C(N)=O)c2)cc1
Show InChI InChI=1S/C25H27N5O3/c1-30(2)16-17-6-10-21(11-7-17)28-24(32)20-5-3-4-18(14-20)15-27-25(33)29-22-12-8-19(9-13-22)23(26)31/h3-14H,15-16H2,1-2H3,(H2,26,31)(H,28,32)(H2,27,29,33)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


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


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PIM2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MST4


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MST4


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of LYN


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308859
PNG
(3-[3-(3-Chloro-4-cyano-phenyl)-ureidomethyl]-N-(3-...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)c(Cl)c3)c2)cc1
Show InChI InChI=1S/C25H24ClN5O2/c1-31(2)16-17-6-9-21(10-7-17)29-24(32)19-5-3-4-18(12-19)15-28-25(33)30-22-11-8-20(14-27)23(26)13-22/h3-13H,15-16H2,1-2H3,(H,29,32)(H2,28,30,33)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MAP3K11


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PLK


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PRKCD


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ITK


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PTK2


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50308867
PNG
(CHEMBL604249 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1C)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O3/c1-18-14-22(10-13-24(18)32-4)25(30)27-16-20-6-5-7-21(15-20)26(31)28-23-11-8-19(9-12-23)17-29(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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n/an/a 1.25E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50308867
PNG
(CHEMBL604249 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1C)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O3/c1-18-14-22(10-13-24(18)32-4)25(30)27-16-20-6-5-7-21(15-20)26(31)28-23-11-8-19(9-12-23)17-29(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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n/an/a 1.35E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

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
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

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
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 2.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(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

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50308899
PNG
(CHEMBL605360 | N-[3-(4-Hydroxymethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CO)cc1
Show InChI InChI=1S/C24H24N2O5/c1-30-21-11-8-19(13-22(21)31-2)23(28)25-14-17-4-3-5-18(12-17)24(29)26-20-9-6-16(15-27)7-10-20/h3-13,27H,14-15H2,1-2H3,(H,25,28)(H,26,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50308875
PNG
(3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-is...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCN(C)Cc2c1
Show InChI InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50308875
PNG
(3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-is...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCN(C)Cc2c1
Show InChI InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50308875
PNG
(3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-is...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCN(C)Cc2c1
Show InChI InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50308867
PNG
(CHEMBL604249 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1C)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O3/c1-18-14-22(10-13-24(18)32-4)25(30)27-16-20-6-5-7-21(15-20)26(31)28-23-11-8-19(9-12-23)17-29(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


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


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308875
PNG
(3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-is...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCN(C)Cc2c1
Show InChI InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


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


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308877
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-4-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C24H31N3O4/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/h3-7,14-15,17,25H,8-13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


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


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50308877
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-4-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C24H31N3O4/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/h3-7,14-15,17,25H,8-13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50308875
PNG
(3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-is...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCN(C)Cc2c1
Show InChI InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50308877
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-4-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C24H31N3O4/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/h3-7,14-15,17,25H,8-13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50308867
PNG
(CHEMBL604249 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1C)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O3/c1-18-14-22(10-13-24(18)32-4)25(30)27-16-20-6-5-7-21(15-20)26(31)28-23-11-8-19(9-12-23)17-29(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50308899
PNG
(CHEMBL605360 | N-[3-(4-Hydroxymethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CO)cc1
Show InChI InChI=1S/C24H24N2O5/c1-30-21-11-8-19(13-22(21)31-2)23(28)25-14-17-4-3-5-18(12-17)24(29)26-20-9-6-16(15-27)7-10-20/h3-13,27H,14-15H2,1-2H3,(H,25,28)(H,26,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50308867
PNG
(CHEMBL604249 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1C)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O3/c1-18-14-22(10-13-24(18)32-4)25(30)27-16-20-6-5-7-21(15-20)26(31)28-23-11-8-19(9-12-23)17-29(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
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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Boehringer Ingelheim Pharmaceuticals

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
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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Boehringer Ingelheim Pharmaceuticals

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
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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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50308877
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-4-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C24H31N3O4/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/h3-7,14-15,17,25H,8-13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50308877
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-4-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C24H31N3O4/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/h3-7,14-15,17,25H,8-13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50308866
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1Cl)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50308862
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...)
Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50308872
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50308899
PNG
(CHEMBL605360 | N-[3-(4-Hydroxymethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CO)cc1
Show InChI InChI=1S/C24H24N2O5/c1-30-21-11-8-19(13-22(21)31-2)23(28)25-14-17-4-3-5-18(12-17)24(29)26-20-9-6-16(15-27)7-10-20/h3-13,27H,14-15H2,1-2H3,(H,25,28)(H,26,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50308866
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1Cl)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50308866
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1Cl)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50308877
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-4-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C24H31N3O4/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/h3-7,14-15,17,25H,8-13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50308899
PNG
(CHEMBL605360 | N-[3-(4-Hydroxymethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CO)cc1
Show InChI InChI=1S/C24H24N2O5/c1-30-21-11-8-19(13-22(21)31-2)23(28)25-14-17-4-3-5-18(12-17)24(29)26-20-9-6-16(15-27)7-10-20/h3-13,27H,14-15H2,1-2H3,(H,25,28)(H,26,29)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50308866
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES COc1ccc(cc1Cl)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50308876
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-18-10-11-27-16-21(18)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50308871
PNG
(CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
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Boehringer Ingelheim Pharmaceuticals

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
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50308896
PNG
(CHEMBL605401 | N-{3-[(3,4-Dimethoxy-phenylcarbamoy...)
Show SMILES COc1ccc(NC(=O)Cc2cccc(NC(=O)CCC3CCCNC3)c2)cc1OC
Show InChI InChI=1S/C24H31N3O4/c1-30-21-10-9-20(15-22(21)31-2)27-24(29)14-18-5-3-7-19(13-18)26-23(28)11-8-17-6-4-12-25-16-17/h3,5,7,9-10,13,15,17,25H,4,6,8,11-12,14,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 3.70E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308895
PNG
(3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(2-piperidin...)
Show SMILES O=C(NCc1cccc(c1)C(=O)NCCC1CCNCC1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C23H27N5O2/c24-15-18-4-6-21(7-5-18)28-23(30)27-16-19-2-1-3-20(14-19)22(29)26-13-10-17-8-11-25-12-9-17/h1-7,14,17,25H,8-13,16H2,(H,26,29)(H2,27,28,30)
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n/an/a 6.50E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308860
PNG
(CHEMBL590826 | N-(4-Aminomethyl-phenyl)-3-[3-(4-cy...)
Show SMILES NCc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(cc3)C#N)c2)cc1
Show InChI InChI=1S/C23H21N5O2/c24-13-16-4-8-20(9-5-16)27-22(29)19-3-1-2-18(12-19)15-26-23(30)28-21-10-6-17(14-25)7-11-21/h1-12H,13,15,24H2,(H,27,29)(H2,26,28,30)
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n/an/a 7.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308857
PNG
(3-[3-(3-Chloro-4-amido-phenyl)-ureidomethyl]-N-(4-...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)c(Cl)c3)c2)cc1
Show InChI InChI=1S/C25H26ClN5O3/c1-31(2)15-16-6-8-19(9-7-16)29-24(33)18-5-3-4-17(12-18)14-28-25(34)30-20-10-11-21(23(27)32)22(26)13-20/h3-13H,14-15H2,1-2H3,(H2,27,32)(H,29,33)(H2,28,30,34)
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n/an/a 7.40E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308873
PNG
(3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CNCCc2c1
Show InChI InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-21-16-27-11-10-18(21)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308893
PNG
(3,4-Dimethoxy-N-{3-[2-(1-methyl-piperidin-3-yl)-et...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCC1CCCN(C)C1
Show InChI InChI=1S/C25H33N3O4/c1-28-13-5-7-18(17-28)11-12-26-24(29)20-8-4-6-19(14-20)16-27-25(30)21-9-10-22(31-2)23(15-21)32-3/h4,6,8-10,14-15,18H,5,7,11-13,16-17H2,1-3H3,(H,26,29)(H,27,30)
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n/an/a 1.02E+5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308892
PNG
(CHEMBL589844 | N-{3-[3-(4-Cyano-phenyl)-ureidometh...)
Show SMILES O=C(CCC1CCCNC1)Nc1cccc(CNC(=O)Nc2ccc(cc2)C#N)c1
Show InChI InChI=1S/C23H27N5O2/c24-14-17-6-9-20(10-7-17)28-23(30)26-16-19-3-1-5-21(13-19)27-22(29)11-8-18-4-2-12-25-15-18/h1,3,5-7,9-10,13,18,25H,2,4,8,11-12,15-16H2,(H,27,29)(H2,26,28,30)
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n/an/a 1.10E+5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308865
PNG
(CHEMBL589102 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1C(F)(F)F)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C26H26F3N3O3/c1-32(2)16-17-7-10-21(11-8-17)31-25(34)19-6-4-5-18(13-19)15-30-24(33)20-9-12-23(35-3)22(14-20)26(27,28)29/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)
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n/an/a 1.60E+5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308856
PNG
(3-[3-(3-Amido-phenyl)-ureidomethyl]-N-(4-dimethyla...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3cccc(c3)C(N)=O)c2)cc1
Show InChI InChI=1S/C25H27N5O3/c1-30(2)16-17-9-11-21(12-10-17)28-24(32)20-7-3-5-18(13-20)15-27-25(33)29-22-8-4-6-19(14-22)23(26)31/h3-14H,15-16H2,1-2H3,(H2,26,31)(H,28,32)(H2,27,29,33)
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n/an/a 2.40E+5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308864
PNG
(3-Chloro-N-[3-(4-dimethylaminomethyl-phenylcarbamo...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)c3ccc(OC(F)(F)F)c(Cl)c3)c2)cc1
Show InChI InChI=1S/C25H23ClF3N3O3/c1-32(2)15-16-6-9-20(10-7-16)31-24(34)18-5-3-4-17(12-18)14-30-23(33)19-8-11-22(21(26)13-19)35-25(27,28)29/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,34)
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n/an/a 6.70E+5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308891
PNG
(CHEMBL597734 | N-[3-(Isoquinolin-6-ylcarbamoyl)-be...)
Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2cnccc2c1
Show InChI InChI=1S/C26H23N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-21-16-27-11-10-18(21)13-22/h3-14,16H,15H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a 6.85E+5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308869
PNG
(CHEMBL589827 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1ccc(cc1)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H27N3O3/c1-28(2)17-18-7-11-22(12-8-18)27-25(30)21-6-4-5-19(15-21)16-26-24(29)20-9-13-23(31-3)14-10-20/h4-15H,16-17H2,1-3H3,(H,26,29)(H,27,30)
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n/an/a 1.30E+6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308882
PNG
(3-[3-(3,4-Dimethoxy-phenyl)-ureidomethyl]-N-(2-pip...)
Show SMILES COc1ccc(NC(=O)NCc2cccc(c2)C(=O)NCCC2CCCNC2)cc1OC
Show InChI InChI=1S/C24H32N4O4/c1-31-21-9-8-20(14-22(21)32-2)28-24(30)27-16-18-5-3-7-19(13-18)23(29)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,29)(H2,27,28,30)
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n/an/a 1.60E+6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308863
PNG
(4-Cyano-N-[3-(4-dimethylaminomethyl-phenylcarbamoy...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)c3ccc(cc3)C#N)c2)cc1
Show InChI InChI=1S/C25H24N4O2/c1-29(2)17-19-8-12-23(13-9-19)28-25(31)22-5-3-4-20(14-22)16-27-24(30)21-10-6-18(15-26)7-11-21/h3-14H,16-17H2,1-2H3,(H,27,30)(H,28,31)
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n/an/a 1.70E+6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308890
PNG
(3-[2-(3,4-Dimethoxy-phenyl)-acetylamino]-N-(2-pipe...)
Show SMILES COc1ccc(CC(=O)Nc2cccc(c2)C(=O)NCCC2CCCNC2)cc1OC
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-18(13-22(21)31-2)14-23(28)27-20-7-3-6-19(15-20)24(29)26-12-10-17-5-4-11-25-16-17/h3,6-9,13,15,17,25H,4-5,10-12,14,16H2,1-2H3,(H,26,29)(H,27,28)
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n/an/a 3.20E+6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308885
PNG
(CHEMBL592714 | N-(3,4-Dimethoxy-benzyl)-N-(2-piper...)
Show SMILES COc1ccc(CNC(=O)c2cccc(c2)C(=O)NCCC2CCCNC2)cc1OC
Show InChI InChI=1S/C24H31N3O4/c1-30-21-9-8-18(13-22(21)31-2)16-27-24(29)20-7-3-6-19(14-20)23(28)26-12-10-17-5-4-11-25-15-17/h3,6-9,13-14,17,25H,4-5,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308884
PNG
(3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoy...)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C23H29N3O4/c1-29-20-9-8-18(14-21(20)30-2)23(28)26-19-7-3-6-17(13-19)22(27)25-12-10-16-5-4-11-24-15-16/h3,6-9,13-14,16,24H,4-5,10-12,15H2,1-2H3,(H,25,27)(H,26,28)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308868
PNG
(CHEMBL590072 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)c3ccc(O)c(O)c3)c2)cc1
Show InChI InChI=1S/C24H25N3O4/c1-27(2)15-16-6-9-20(10-7-16)26-24(31)18-5-3-4-17(12-18)14-25-23(30)19-8-11-21(28)22(29)13-19/h3-13,28-29H,14-15H2,1-2H3,(H,25,30)(H,26,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308883
PNG
(3-[(3,4-Dimethoxy-benzenesulfonylamino)-methyl]-N-...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)NCc1cccc(c1)C(=O)NCCC1CCCNC1
Show InChI InChI=1S/C23H31N3O5S/c1-30-21-9-8-20(14-22(21)31-2)32(28,29)26-16-18-5-3-7-19(13-18)23(27)25-12-10-17-6-4-11-24-15-17/h3,5,7-9,13-14,17,24,26H,4,6,10-12,15-16H2,1-2H3,(H,25,27)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
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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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50378682
PNG
(CHEMBL1163034)
Show SMILES COc1ccc(NC(=O)Nc2cccc(c2)C(=O)NCCC2CCCNC2)cc1OC
Show InChI InChI=1S/C23H30N4O4/c1-30-20-9-8-19(14-21(20)31-2)27-23(29)26-18-7-3-6-17(13-18)22(28)25-12-10-16-5-4-11-24-15-16/h3,6-9,13-14,16,24H,4-5,10-12,15H2,1-2H3,(H,25,28)(H2,26,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308887
PNG
(1,3-Benzodioxole-5-carboxylic acid 3-(2-pyridin-4-...)
Show SMILES O=C(NCCc1ccncc1)c1cccc(CNC(=O)c2ccc3OCOc3c2)c1
Show InChI InChI=1S/C23H21N3O4/c27-22(25-11-8-16-6-9-24-10-7-16)18-3-1-2-17(12-18)14-26-23(28)19-4-5-20-21(13-19)30-15-29-20/h1-7,9-10,12-13H,8,11,14-15H2,(H,25,27)(H,26,28)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308889
PNG
(4-Methoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)-ben...)
Show SMILES COc1ccc(cc1)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C23H23N3O3/c1-29-21-7-5-19(6-8-21)22(27)26-16-18-3-2-4-20(15-18)23(28)25-14-11-17-9-12-24-13-10-17/h2-10,12-13,15H,11,14,16H2,1H3,(H,25,28)(H,26,27)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308886
PNG
(3,4-Dimethyl-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)-...)
Show SMILES Cc1ccc(cc1C)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C24H25N3O2/c1-17-6-7-22(14-18(17)2)24(29)27-16-20-4-3-5-21(15-20)23(28)26-13-10-19-8-11-25-12-9-19/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by IMAP assay


J Med Chem 53: 759-77 (2010)


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


(Homo sapiens (Human))
BDBM50308870
PNG
(CHEMBL590323 | N-[3-(4-Dimethylaminomethyl-phenylc...)
Show SMILES COc1cccc(c1)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1
Show InChI InChI=1S/C25H27N3O3/c1-28(2)17-18-10-12-22(13-11-18)27-25(30)20-7-4-6-19(14-20)16-26-24(29)21-8-5-9-23(15-21)31-3/h4-15H,16-17H2,1-3H3,(H,26,29)(H,27,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%