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USPatent US9926282

Compile Data Set for Download or QSAR

Found 826 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 2


(Homo sapiens (Human))		BDBM380026
PNG
(N-(1,3-benzothiazol-6- y])-2-[4-(4-oxo-3,4- dihydr...)
Show SMILES O=C(Cc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)Nc1ccc2ncsc2c1
Show InChI InChI=1S/C23H16N4O2S/c28-21(25-16-9-10-19-20(12-16)30-13-24-19)11-14-5-7-15(8-6-14)22-17-3-1-2-4-18(17)23(29)27-26-22/h1-10,12-13H,11H2,(H,25,28)(H,27,29)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380054
PNG
(2-(3,5-difluorophenyl)- N-[4-(4-oxo-3,4- dihydroph...)
Show SMILES Fc1cc(F)cc(c1)N(C(=O)c1cscn1)c1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C24H14F2N4O2S/c25-15-9-16(26)11-18(10-15)30(24(32)21-12-33-13-27-21)17-7-5-14(6-8-17)22-19-3-1-2-4-20(19)23(31)29-28-22/h1-13H,(H,29,31)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380069
PNG
(4-(4-methylpiperazin-1- yl)-N-[4-(4-oxo-3,4- dihyd...)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)c1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C24H17N5O2/c30-23(17-7-11-19(12-8-17)29-14-13-25-15-29)26-18-9-5-16(6-10-18)22-20-3-1-2-4-21(20)24(31)28-27-22/h1-15H,(H,26,30)(H,28,31)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380070
PNG
(4-(1H-imidazol-1-yl)-N- [4-(4-oxo-3,4- dihydrophth...)
Show SMILES CN(C)c1cccc(c1)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C23H20N4O2/c1-27(2)18-7-5-6-16(14-18)22(28)24-17-12-10-15(11-13-17)21-19-8-3-4-9-20(19)23(29)26-25-21/h3-14H,1-2H3,(H,24,28)(H,26,29)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380080
PNG
(US9926282, Example 75)
Show SMILES O=c1[nH]nc(-c2ccc(Nc3nc4ccccc4o3)cc2)c2ccccc12
Show InChI InChI=1S/C21H14N4O2/c26-20-16-6-2-1-5-15(16)19(24-25-20)13-9-11-14(12-10-13)22-21-23-17-7-3-4-8-18(17)27-21/h1-12H,(H,22,23)(H,25,26)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM197990
PNG
(US9221767, 76 | US9926282, Example 77)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)N1CCc2ccccc12
Show InChI InChI=1S/C24H19N3O2/c28-23-20-7-3-2-6-19(20)21(15-25-23)16-9-11-18(12-10-16)26-24(29)27-14-13-17-5-1-4-8-22(17)27/h1-12,15H,13-14H2,(H,25,28)(H,26,29)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM197990
PNG
(US9221767, 76 | US9926282, Example 77)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)N1CCc2ccccc12
Show InChI InChI=1S/C24H19N3O2/c28-23-20-7-3-2-6-19(20)21(15-25-23)16-9-11-18(12-10-16)26-24(29)27-14-13-17-5-1-4-8-22(17)27/h1-12,15H,13-14H2,(H,25,28)(H,26,29)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380089
PNG
(US9926282, Example 84)
Show SMILES O=c1[nH]nc(-c2ccc(Nc3nc4ccccc4s3)cc2)c2ccccc12
Show InChI InChI=1S/C21H14N4OS/c26-20-16-6-2-1-5-15(16)19(24-25-20)13-9-11-14(12-10-13)22-21-23-17-7-3-4-8-18(17)27-21/h1-12H,(H,22,23)(H,25,26)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380097
PNG
(N-[4-(4-oxo-3,4- dihydrophthalazin-1- yl)phenyl]-4...)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)c1ccc(cc1)-n1cncn1
Show InChI InChI=1S/C23H16N6O2/c30-22(16-7-11-18(12-8-16)29-14-24-13-25-29)26-17-9-5-15(6-10-17)21-19-3-1-2-4-20(19)23(31)28-27-21/h1-14H,(H,26,30)(H,28,31)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380099
PNG
(6-(dimethylamino)-N-[4- (4-oxo-3,4- dihydrophthala...)
Show SMILES CN(C)c1ccc2cc([nH]c2c1)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C25H21N5O2/c1-30(2)18-12-9-16-13-22(27-21(16)14-18)25(32)26-17-10-7-15(8-11-17)23-19-5-3-4-6-20(19)24(31)29-28-23/h3-14,27H,1-2H3,(H,26,32)(H,29,31)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380100
PNG
(2-methyl-N-[4-(4-oxo- 3,4-dihydrophthalazin-1- yl)...)
Show SMILES Cc1nc2ccccn2c1C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C23H17N5O2/c1-14-21(28-13-5-4-8-19(28)24-14)23(30)25-16-11-9-15(10-12-16)20-17-6-2-3-7-18(17)22(29)27-26-20/h2-13H,1H3,(H,25,30)(H,27,29)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380109
PNG
(N-[4-(4-oxo-3,4- dihydrophthalazin-1- yl)phenyl]im...)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)c1cnc2ccccn12
Show InChI InChI=1S/C22H15N5O2/c28-21-17-6-2-1-5-16(17)20(25-26-21)14-8-10-15(11-9-14)24-22(29)18-13-23-19-7-3-4-12-27(18)19/h1-13H,(H,24,29)(H,26,28)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380115
PNG
(N-[4-(4-oxo-3,4- dihydrophthalazin-1- yl)phenyl]-1...)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)c1n[nH]c2ncccc12
Show InChI InChI=1S/C21H14N6O2/c28-20-15-5-2-1-4-14(15)17(24-27-20)12-7-9-13(10-8-12)23-21(29)18-16-6-3-11-22-19(16)26-25-18/h1-11H,(H,23,29)(H,27,28)(H,22,25,26)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380119
PNG
(5-chloro-N-[4-(4-oxo- 3,4-dihydrophthalazin-1- yl)...)
Show SMILES Clc1ccc2[nH]nc(C(=O)Nc3ccc(cc3)-c3n[nH]c(=O)c4ccccc34)c2c1
Show InChI InChI=1S/C22H14ClN5O2/c23-13-7-10-18-17(11-13)20(27-25-18)22(30)24-14-8-5-12(6-9-14)19-15-3-1-2-4-16(15)21(29)28-26-19/h1-11H,(H,24,30)(H,25,27)(H,28,29)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380127
PNG
(1-methyl-N-[4-(4-oxo- 3,4-dihydrophthalazin-1- yl)...)
Show SMILES Cn1cc(C(=O)Nc2ccc(cc2)-c2n[nH]c(=O)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H18N4O2/c1-28-14-20(17-6-4-5-9-21(17)28)23(29)25-16-12-10-15(11-13-16)22-18-7-2-3-8-19(18)24(30)27-26-22/h2-14H,1H3,(H,25,29)(H,27,30)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380138
PNG
(N-[4-(4-oxo-3,4- dihydrophthalazin-1- yl)phenyl]im...)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)c1cn2ccncc2n1
Show InChI InChI=1S/C21H14N6O2/c28-20-16-4-2-1-3-15(16)19(25-26-20)13-5-7-14(8-6-13)23-21(29)17-12-27-10-9-22-11-18(27)24-17/h1-12H,(H,23,29)(H,26,28)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380152
PNG
(1-[3-(benzyloxy)-2- hydroxypropyl]-N-[4-(4- oxo-3,...)
Show SMILES OC(COCc1ccccc1)Cn1nc(C(=O)Nc2ccc(cc2)-c2n[nH]c(=O)c3ccccc23)c2ccccc12
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380162
PNG
(1-[2-(benzyloxy)ethyl]- N-[4-(4-oxo-3,4- dihydroph...)
Show SMILES O=C(N(CCOCc1ccccc1)c1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)c1n[nH]c2ccccc12
Show InChI InChI=1S/C31H25N5O3/c37-30-25-11-5-4-10-24(25)28(33-35-30)22-14-16-23(17-15-22)36(18-19-39-20-21-8-2-1-3-9-21)31(38)29-26-12-6-7-13-27(26)32-34-29/h1-17H,18-20H2,(H,32,34)(H,35,37)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380172
PNG
(5-fluoro-1-(2-hydroxy-2- methylpropyl)-N-[4-(4- ox...)
Show SMILES CC(C)(O)Cn1nc(C(=O)Nc2ccc(cc2)-c2n[nH]c(=O)c3ccccc23)c2cc(F)ccc12
Show InChI InChI=1S/C26H22FN5O3/c1-26(2,35)14-32-21-12-9-16(27)13-20(21)23(31-32)25(34)28-17-10-7-15(8-11-17)22-18-5-3-4-6-19(18)24(33)30-29-22/h3-13,35H,14H2,1-2H3,(H,28,34)(H,30,33)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380174
PNG
(1-(2-hydroxy-2- methylpropyl)-N-[4-(4- oxo-3,4- di...)
Show SMILES CC(C)(O)Cn1cc(C(=O)Nc2ccc(cc2)-c2n[nH]c(=O)c3ccccc23)c2cccnc12
Show InChI InChI=1S/C26H23N5O3/c1-26(2,34)15-31-14-21(19-8-5-13-27-23(19)31)24(32)28-17-11-9-16(10-12-17)22-18-6-3-4-7-20(18)25(33)30-29-22/h3-14,34H,15H2,1-2H3,(H,28,32)(H,30,33)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380175
PNG
(N-[4-(4-oxo-3,4- dihydrophthalazin-1- yl)phenyl]-1...)
Show SMILES Cn1nc(C(=O)Nc2ccc(cc2)-c2n[nH]c(=O)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C23H17N5O2/c1-28-19-9-5-4-8-18(19)21(27-28)23(30)24-15-12-10-14(11-13-15)20-16-6-2-3-7-17(16)22(29)26-25-20/h2-13H,1H3,(H,24,30)(H,26,29)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380178
PNG
(5-fluoro-N-[4-(4-oxo- 3,4-dihydrophthalazin-1- yl)...)
Show SMILES Fc1ccc2n(CC3CCOC3)nc(C(=O)Nc3ccc(cc3)-c3n[nH]c(=O)c4ccccc34)c2c1
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380182
PNG
(6-[2- (dimethylamino)ethoxy]- N-[4-(4-oxo-3,4- dih...)
Show SMILES CN(C)CCON(C(=O)c1cnn2ccccc12)c1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C26H24N6O3/c1-30(2)15-16-35-32(26(34)22-17-27-31-14-6-5-9-23(22)31)19-12-10-18(11-13-19)24-20-7-3-4-8-21(20)25(33)29-28-24/h3-14,17H,15-16H2,1-2H3,(H,29,33)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380186
PNG
(5-(2-hydroxy-2- methylpropoxy)-N-[4-(4- oxo-3,4- d...)
Show SMILES CC(C)(O)COc1ccn2ncc(C(=O)Nc3ccc(cc3)-c3n[nH]c(=O)c4ccccc34)c2c1
Show InChI InChI=1S/C26H23N5O4/c1-26(2,34)15-35-18-11-12-31-22(13-18)21(14-27-31)24(32)28-17-9-7-16(8-10-17)23-19-5-3-4-6-20(19)25(33)30-29-23/h3-14,34H,15H2,1-2H3,(H,28,32)(H,30,33)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380187
PNG
(5-methoxy-N-[4-(4-oxo- 3,4-dihydrophthalazin-1- yl...)
Show SMILES COc1ccn2ncc(C(=O)Nc3ccc(cc3)-c3n[nH]c(=O)c4ccccc34)c2c1
Show InChI InChI=1S/C23H17N5O3/c1-31-16-10-11-28-20(12-16)19(13-24-28)22(29)25-15-8-6-14(7-9-15)21-17-4-2-3-5-18(17)23(30)27-26-21/h2-13H,1H3,(H,25,29)(H,27,30)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380189
PNG
(5-(2-methoxyethoxy)-N- [4-(4-oxo-3,4- dihydrophtha...)
Show SMILES COCCOc1ccn2ncc(C(=O)Nc3ccc(cc3)-c3n[nH]c(=O)c4ccccc34)c2c1
Show InChI InChI=1S/C25H21N5O4/c1-33-12-13-34-18-10-11-30-22(14-18)21(15-26-30)24(31)27-17-8-6-16(7-9-17)23-19-4-2-3-5-20(19)25(32)29-28-23/h2-11,14-15H,12-13H2,1H3,(H,27,31)(H,29,32)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380206
PNG
(5-(adamantan-1-yl)-1- methyl-N-[4-(4-oxo-3,4- dihy...)
Show SMILES Cn1nc(cc1C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12 |TLB:13:8:15:12.14.11,13:12:15:9.8.7,THB:7:6:9.8.13:11,7:8:6.15.14:11,5:6:9.8.13:11|
Show InChI InChI=1S/C29H29N5O2/c1-34-25(29-14-17-10-18(15-29)12-19(11-17)16-29)13-24(33-34)28(36)30-21-8-6-20(7-9-21)26-22-4-2-3-5-23(22)27(35)32-31-26/h2-9,13,17-19H,10-12,14-16H2,1H3,(H,30,36)(H,32,35)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380210
PNG
(1,5-dimethyl-N-[4-(4- oxo-3,4- dihydrophthalazin-1...)
Show SMILES Cc1cc(nn1C)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C20H17N5O2/c1-12-11-17(24-25(12)2)20(27)21-14-9-7-13(8-10-14)18-15-5-3-4-6-16(15)19(26)23-22-18/h3-11H,1-2H3,(H,21,27)(H,23,26)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380211
PNG
(5-tert-butyl-1-methyl-N- [4-(4-oxo-3,4- dihydropht...)
Show SMILES Cn1nc(cc1C(C)(C)C)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C23H23N5O2/c1-23(2,3)19-13-18(27-28(19)4)22(30)24-15-11-9-14(10-12-15)20-16-7-5-6-8-17(16)21(29)26-25-20/h5-13H,1-4H3,(H,24,30)(H,26,29)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380211
PNG
(5-tert-butyl-1-methyl-N- [4-(4-oxo-3,4- dihydropht...)
Show SMILES Cn1nc(cc1C(C)(C)C)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C23H23N5O2/c1-23(2,3)19-13-18(27-28(19)4)22(30)24-15-11-9-14(10-12-15)20-16-7-5-6-8-17(16)21(29)26-25-20/h5-13H,1-4H3,(H,24,30)(H,26,29)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380213
PNG
(1-benzyl-5-methyl-N-[4- (4-oxo-3,4- dihydrophthala...)
Show SMILES Cc1cc(nn1Cc1ccccc1)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C26H21N5O2/c1-17-15-23(30-31(17)16-18-7-3-2-4-8-18)26(33)27-20-13-11-19(12-14-20)24-21-9-5-6-10-22(21)25(32)29-28-24/h2-15H,16H2,1H3,(H,27,33)(H,29,32)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380213
PNG
(1-benzyl-5-methyl-N-[4- (4-oxo-3,4- dihydrophthala...)
Show SMILES Cc1cc(nn1Cc1ccccc1)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C26H21N5O2/c1-17-15-23(30-31(17)16-18-7-3-2-4-8-18)26(33)27-20-13-11-19(12-14-20)24-21-9-5-6-10-22(21)25(32)29-28-24/h2-15H,16H2,1H3,(H,27,33)(H,29,32)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380225
PNG
(1-(2-chlorophenyl)-N-[4- (4-oxo-3,4- dihydrophthal...)
Show SMILES Clc1ccccc1-n1cc(cn1)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C24H16ClN5O2/c25-20-7-3-4-8-21(20)30-14-16(13-26-30)23(31)27-17-11-9-15(10-12-17)22-18-5-1-2-6-19(18)24(32)29-28-22/h1-14H,(H,27,31)(H,29,32)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380227
PNG
(1-(2-fluorophenyl)-5- methyl-N-[4-(4-oxo-3,4- dihy...)
Show SMILES Cc1c(nnn1-c1ccccc1)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C24H18N6O2/c1-15-21(27-29-30(15)18-7-3-2-4-8-18)24(32)25-17-13-11-16(12-14-17)22-19-9-5-6-10-20(19)23(31)28-26-22/h2-14H,1H3,(H,25,32)(H,28,31)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380233
PNG
(3-methyl-N-[4-(4-oxo- 3,4-dihydrophthalazin-1- yl)...)
Show SMILES Cc1nn(cc1C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C25H19N5O2/c1-16-22(15-30(29-16)19-7-3-2-4-8-19)24(31)26-18-13-11-17(12-14-18)23-20-9-5-6-10-21(20)25(32)28-27-23/h2-15H,1H3,(H,26,31)(H,28,32)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380239
PNG
(N-(1-tert-butyl-3-{[4-(4- oxo-3,4- dihydrophthalaz...)
Show SMILES CC(C)(C)n1cc(NC(=O)c2ccncc2)c(n1)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C28H25N7O3/c1-28(2,3)35-16-22(31-25(36)18-12-14-29-15-13-18)24(34-35)27(38)30-19-10-8-17(9-11-19)23-20-6-4-5-7-21(20)26(37)33-32-23/h4-16H,1-3H3,(H,30,38)(H,31,36)(H,33,37)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380246
PNG
(4-methyl-N-[4-(4-oxo- 3,4-dihydrophthalazin-1- yl)...)
Show SMILES CC1CC(N(NC(=O)c2cncs2)c2ccccc12)c1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380246
PNG
(4-methyl-N-[4-(4-oxo- 3,4-dihydrophthalazin-1- yl)...)
Show SMILES CC1CC(N(NC(=O)c2cncs2)c2ccccc12)c1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380247
PNG
(2-methyl-N-[4-(4-oxo- 3,4-dihydrophthalazin-1- yl)...)
Show SMILES Cc1nc(c[nH]1)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C19H15N5O2/c1-11-20-10-16(21-11)19(26)22-13-8-6-12(7-9-13)17-14-4-2-3-5-15(14)18(25)24-23-17/h2-10H,1H3,(H,20,21)(H,22,26)(H,24,25)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380250
PNG
(US9926282, Example 245)
Show SMILES CN(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C24H21N3O2/c1-27(2)19-13-9-17(10-14-19)23(28)26-18-11-7-16(8-12-18)22-15-25-24(29)21-6-4-3-5-20(21)22/h3-15H,1-2H3,(H,25,29)(H,26,28)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380252
PNG
(US9926282, Example 247)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)c1onc2ccccc12
Show InChI InChI=1S/C23H15N3O3/c27-22-17-6-2-1-5-16(17)19(13-24-22)14-9-11-15(12-10-14)25-23(28)21-18-7-3-4-8-20(18)26-29-21/h1-13H,(H,24,27)(H,25,28)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380254
PNG
(US9926282, Example 249)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)c1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C27H25N3O2/c31-26(20-10-14-22(15-11-20)30-16-4-1-5-17-30)29-21-12-8-19(9-13-21)25-18-28-27(32)24-7-3-2-6-23(24)25/h2-3,6-15,18H,1,4-5,16-17H2,(H,28,32)(H,29,31)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380262
PNG
(US9926282, Example 257)
Show SMILES COc1ccc2CCN(C(=O)Nc3ccc(cc3)-c3c[nH]c(=O)c4cc(OC)c(OC)cc34)c2c1
Show InChI InChI=1S/C27H25N3O5/c1-33-19-9-6-17-10-11-30(23(17)12-19)27(32)29-18-7-4-16(5-8-18)22-15-28-26(31)21-14-25(35-3)24(34-2)13-20(21)22/h4-9,12-15H,10-11H2,1-3H3,(H,28,31)(H,29,32)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380269
PNG
(US9926282, Example 264)
Show SMILES Cc1cc(CC(=O)N2CCc3ccccc23)ccc1-c1c[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C26H22N2O2/c1-17-14-18(15-25(29)28-13-12-19-6-2-5-9-24(19)28)10-11-20(17)23-16-27-26(30)22-8-4-3-7-21(22)23/h2-11,14,16H,12-13,15H2,1H3,(H,27,30)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380273
PNG
(US9926282, Example 268)
Show SMILES COc1ccc2CCN(C(=O)Nc3ccc(cc3)-c3c[nH]c(=O)c4ccc(OC)cc34)c2c1
Show InChI InChI=1S/C26H23N3O4/c1-32-19-9-10-21-22(13-19)23(15-27-25(21)30)16-3-6-18(7-4-16)28-26(31)29-12-11-17-5-8-20(33-2)14-24(17)29/h3-10,13-15H,11-12H2,1-2H3,(H,27,30)(H,28,31)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380274
PNG
(US9926282, Example 269)
Show SMILES COc1ccc2c(c1)c(c[nH]c2=O)-c1ccc(OC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C25H20N2O4/c1-30-20-10-11-21-22(12-20)23(13-26-24(21)28)16-6-8-19(9-7-16)31-25(29)27-14-17-4-2-3-5-18(17)15-27/h2-13H,14-15H2,1H3,(H,26,28)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380279
PNG
(4-[4-(2-oxo-2-{6- [(3R)-oxolan-3- yloxy]-2,3-dihyd...)
Show SMILES O=C(Cc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)N1CCc2ccc(O[C@@H]3CCOC3)cc12
Show InChI InChI=1S/C28H25N3O4/c32-26(31-13-11-19-9-10-21(16-25(19)31)35-22-12-14-34-17-22)15-18-5-7-20(8-6-18)27-23-3-1-2-4-24(23)28(33)30-29-27/h1-10,16,22H,11-15,17H2,(H,30,33)/t22-/m1/s1
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM380290
PNG
(4-{4-[2-(6-nitro-2,3- dihydro-1H-indol-1- yl)-2-ox...)
Show SMILES [O-][N+](=O)c1ccc2CCN(C(=O)Cc3ccc(cc3)-c3n[nH]c(=O)c4ccccc34)c2c1
Show InChI InChI=1S/C24H18N4O4/c29-22(27-12-11-16-9-10-18(28(31)32)14-21(16)27)13-15-5-7-17(8-6-15)23-19-3-1-2-4-20(19)24(30)26-25-23/h1-10,14H,11-13H2,(H,26,30)
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n/an/a<100n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380293
PNG
(US9926282, Example 288)
Show SMILES CC(C)(O)COc1ccc2CCN(C(=O)Cc3ccc(cc3)-c3c[nH]c(=O)c4ccccc34)c2c1
Show InChI InChI=1S/C29H28N2O4/c1-29(2,34)18-35-22-12-11-21-13-14-31(26(21)16-22)27(32)15-19-7-9-20(10-8-19)25-17-30-28(33)24-6-4-3-5-23(24)25/h3-12,16-17,34H,13-15,18H2,1-2H3,(H,30,33)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM380296
PNG
(N,N-dimethyl-1-{2-[4- (4-oxo-3,4- dihydrophthalazi...)
Show SMILES CN(C)C(=O)c1ccc2CCN(C(=O)Cc3ccc(cc3)-c3n[nH]c(=O)c4ccccc34)c2c1
Show InChI InChI=1S/C27H24N4O3/c1-30(2)27(34)20-12-11-18-13-14-31(23(18)16-20)24(32)15-17-7-9-19(10-8-17)25-21-5-3-4-6-22(21)26(33)29-28-25/h3-12,16H,13-15H2,1-2H3,(H,29,33)
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University of Illinois at Chicago



Assay Description
The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...

J Med Chem 51: 3437-48 (2008)


BindingDB Entry DOI: 10.7270/Q2445PSQ
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%