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Compile Data Set for Download or QSAR

Found 1420 hits of ic50 data for polymerid = 2734,335   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM252239
PNG
(US9458110, 309)
Show SMILES C[C@@H](NC(=O)c1cc(F)c(cc1OCCN(C)C)-c1c[nH]nc1C)c1ccccc1
Show InChI InChI=1/C23H27FN4O2/c1-15(17-8-6-5-7-9-17)26-23(29)19-12-21(24)18(20-14-25-27-16(20)2)13-22(19)30-11-10-28(3)4/h5-9,12-15H,10-11H2,1-4H3,(H,25,27)(H,26,29)/t15-/s2
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n/an/a 0.200n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM252174
PNG
(US9458110, 246)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)C(=O)NCc1cccc(c1)C(=O)Nc1nc2CCNCc2s1
Show InChI InChI=1S/C25H24N6O3S/c1-34-21-10-17(5-6-19(21)18-12-28-29-13-18)23(32)27-11-15-3-2-4-16(9-15)24(33)31-25-30-20-7-8-26-14-22(20)35-25/h2-6,9-10,12-13,26H,7-8,11,14H2,1H3,(H,27,32)(H,28,29)(H,30,31,33)
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n/an/a 0.260n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM252175
PNG
(US9458110, 247)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)C(=O)NCc1cccc(c1)C(=O)Nc1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H26N6O3S/c1-32-9-8-21-23(15-32)36-26(30-21)31-25(34)17-5-3-4-16(10-17)12-27-24(33)18-6-7-20(22(11-18)35-2)19-13-28-29-14-19/h3-7,10-11,13-14H,8-9,12,15H2,1-2H3,(H,27,33)(H,28,29)(H,30,31,34)
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n/an/a 0.390n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM252176
PNG
(US9458110, 248)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)C(=O)NCc1cccc(c1)C(=O)NC1CCN(C)CC1
Show InChI InChI=1S/C25H29N5O3/c1-30-10-8-21(9-11-30)29-25(32)18-5-3-4-17(12-18)14-26-24(31)19-6-7-22(23(13-19)33-2)20-15-27-28-16-20/h3-7,12-13,15-16,21H,8-11,14H2,1-2H3,(H,26,31)(H,27,28)(H,29,32)
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n/an/a 0.430n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 0.680n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by mobility shift assay


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


(Homo sapiens (Human))
BDBM252182
PNG
(US9458110, 254)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)C(=O)N[C@H](CN)c1ccccc1
Show InChI InChI=1/C19H20N4O2/c1-25-18-9-14(7-8-16(18)15-11-21-22-12-15)19(24)23-17(10-20)13-5-3-2-4-6-13/h2-9,11-12,17H,10,20H2,1H3,(H,21,22)(H,23,24)/t17-/s2
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n/an/a 0.770n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM251934
PNG
(US9458110, 6)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)C(=O)NCc1cccc(O)c1
Show InChI InChI=1S/C18H17N3O3/c1-24-17-8-13(5-6-16(17)14-10-20-21-11-14)18(23)19-9-12-3-2-4-15(22)7-12/h2-8,10-11,22H,9H2,1H3,(H,19,23)(H,20,21)
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n/an/a 0.850n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM50430377
PNG
(CHEMBL2333898)
Show SMILES Clc1ccc(cc1)[C@@H]1CNC[C@H]1c1nc2ccc(cc2c(=O)[nH]1)-c1cn[nH]c1
Show InChI InChI=1S/C21H18ClN5O/c22-15-4-1-12(2-5-15)17-10-23-11-18(17)20-26-19-6-3-13(14-8-24-25-9-14)7-16(19)21(28)27-20/h1-9,17-18,23H,10-11H2,(H,24,25)(H,26,27,28)/t17-,18+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


Bioorg Med Chem Lett 23: 1592-9 (2013)

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


(Homo sapiens (Human))
BDBM14046
PNG
(Aminofurazanyl-azabenzimidazole 6m | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN(C)C)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C27H28N8O4/c1-4-35-22-15-23(29-16-21(22)31-26(35)24-25(28)33-39-32-24)38-20-7-5-6-18(14-20)30-27(36)17-8-10-19(11-9-17)37-13-12-34(2)3/h5-11,14-16H,4,12-13H2,1-3H3,(H2,28,33)(H,30,36)
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n/an/a<1n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...


J Med Chem 50: 2-5 (2007)

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


(Homo sapiens (Human))
BDBM14045
PNG
(Aminofurazanyl-azabenzimidazole 6l | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(CN5CCOCC5)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C28H28N8O4/c1-2-36-23-15-24(30-16-22(23)32-27(36)25-26(29)34-40-33-25)39-21-5-3-4-20(14-21)31-28(37)19-8-6-18(7-9-19)17-35-10-12-38-13-11-35/h3-9,14-16H,2,10-13,17H2,1H3,(H2,29,34)(H,31,37)
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n/an/a<1n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...


J Med Chem 50: 2-5 (2007)

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


(Homo sapiens (Human))
BDBM14044
PNG
(Aminofurazanyl-azabenzimidazole 6k | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(CN(C)C)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C26H26N8O3/c1-4-34-21-13-22(28-14-20(21)30-25(34)23-24(27)32-37-31-23)36-19-7-5-6-18(12-19)29-26(35)17-10-8-16(9-11-17)15-33(2)3/h5-14H,4,15H2,1-3H3,(H2,27,32)(H,29,35)
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n/an/a<1n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...


J Med Chem 50: 2-5 (2007)

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


(Homo sapiens (Human))
BDBM14043
PNG
(Aminofurazanyl-azabenzimidazole 6j | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(CN)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C24H22N8O3/c1-2-32-19-11-20(27-13-18(19)29-23(32)21-22(26)31-35-30-21)34-17-5-3-4-16(10-17)28-24(33)15-8-6-14(12-25)7-9-15/h3-11,13H,2,12,25H2,1H3,(H2,26,31)(H,28,33)
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n/an/a<1n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...


J Med Chem 50: 2-5 (2007)

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


(Homo sapiens (Human))
BDBM14042
PNG
(Aminofurazanyl-azabenzimidazole 6i | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(cc4)N4CCOCC4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C27H26N8O4/c1-2-35-22-15-23(29-16-21(22)31-26(35)24-25(28)33-39-32-24)38-20-5-3-4-18(14-20)30-27(36)17-6-8-19(9-7-17)34-10-12-37-13-11-34/h3-9,14-16H,2,10-13H2,1H3,(H2,28,33)(H,30,36)
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n/an/a<1n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...


J Med Chem 50: 2-5 (2007)

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


(Homo sapiens (Human))
BDBM50087133
PNG
(CHEMBL3426622)
Show SMILES COC(=O)c1cccc(NC(=O)c2cccc(c2)-c2cc(ccc2CN)C(=O)Nc2ccncc2F)c1
Show InChI InChI=1S/C28H23FN4O4/c1-37-28(36)20-6-3-7-22(13-20)32-26(34)18-5-2-4-17(12-18)23-14-19(8-9-21(23)15-30)27(35)33-25-10-11-31-16-24(25)29/h2-14,16H,15,30H2,1H3,(H,32,34)(H,31,33,35)
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n/an/a<1n/an/an/an/an/an/a



Agoralaan Abis

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged ROCK1 expressed in insect cells using long S6 kinase peptide as substrate by radiometric assay in presence ...


J Med Chem 58: 4309-24 (2015)

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


(Homo sapiens (Human))
BDBM50087132
PNG
(CHEMBL3426623)
Show SMILES COC(=O)Cc1cccc(NC(=O)c2cccc(c2)-c2cc(ccc2CN)C(=O)Nc2ccncc2F)c1
Show InChI InChI=1S/C29H25FN4O4/c1-38-27(35)13-18-4-2-7-23(12-18)33-28(36)20-6-3-5-19(14-20)24-15-21(8-9-22(24)16-31)29(37)34-26-10-11-32-17-25(26)30/h2-12,14-15,17H,13,16,31H2,1H3,(H,33,36)(H,32,34,37)
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n/an/a<1n/an/an/an/an/an/a



Agoralaan Abis

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged ROCK1 expressed in insect cells using long S6 kinase peptide as substrate by radiometric assay in presence ...


J Med Chem 58: 4309-24 (2015)

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


(Homo sapiens (Human))
BDBM50087131
PNG
(CHEMBL3426624)
Show SMILES COC(=O)c1ccc(NC(=O)c2cccc(c2)-c2cc(ccc2CN)C(=O)Nc2ccncc2F)cc1
Show InChI InChI=1S/C28H23FN4O4/c1-37-28(36)17-7-9-22(10-8-17)32-26(34)19-4-2-3-18(13-19)23-14-20(5-6-21(23)15-30)27(35)33-25-11-12-31-16-24(25)29/h2-14,16H,15,30H2,1H3,(H,32,34)(H,31,33,35)
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n/an/a<1n/an/an/an/an/an/a



Agoralaan Abis

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged ROCK1 expressed in insect cells using long S6 kinase peptide as substrate by radiometric assay in presence ...


J Med Chem 58: 4309-24 (2015)

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


(Homo sapiens (Human))
BDBM50087130
PNG
(CHEMBL3426625)
Show SMILES COC(=O)Cc1ccc(NC(=O)c2cccc(c2)-c2cc(ccc2CN)C(=O)Nc2ccncc2F)cc1
Show InChI InChI=1S/C29H25FN4O4/c1-38-27(35)13-18-5-9-23(10-6-18)33-28(36)20-4-2-3-19(14-20)24-15-21(7-8-22(24)16-31)29(37)34-26-11-12-32-17-25(26)30/h2-12,14-15,17H,13,16,31H2,1H3,(H,33,36)(H,32,34,37)
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n/an/a<1n/an/an/an/an/an/a



Agoralaan Abis

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged ROCK1 expressed in insect cells using long S6 kinase peptide as substrate by radiometric assay in presence ...


J Med Chem 58: 4309-24 (2015)

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


(Homo sapiens (Human))
BDBM50026615
PNG
(CHEMBL1922045)
Show SMILES COc1cccc(CNC(=O)c2c[nH]c3cc(ccc23)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H18N4O2/c1-26-16-4-2-3-13(7-16)9-22-20(25)18-12-21-19-8-14(5-6-17(18)19)15-10-23-24-11-15/h2-8,10-12,21H,9H2,1H3,(H,22,25)(H,23,24)
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n/an/a<1n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


Bioorg Med Chem Lett 21: 7107-12 (2011)

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


(Homo sapiens (Human))
BDBM252160
PNG
(US9458110, 232)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)C(=O)NC(CN)Cc1ccccc1
Show InChI InChI=1/C20H22N4O2/c1-26-19-10-15(7-8-18(19)16-12-22-23-13-16)20(25)24-17(11-21)9-14-5-3-2-4-6-14/h2-8,10,12-13,17H,9,11,21H2,1H3,(H,22,23)(H,24,25)
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n/an/a 1.04n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


J Med Chem 52: 3191-204 (2009)

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


(Homo sapiens (Human))
BDBM251935
PNG
(US9458110, 7)
Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)c1ccc(-c2cn[nH]c2)c(OC)c1
Show InChI InChI=1S/C20H21N3O3/c1-13(14-5-4-6-17(9-14)25-2)23-20(24)15-7-8-18(19(10-15)26-3)16-11-21-22-12-16/h4-13H,1-3H3,(H,21,22)(H,23,24)/t13-/m1/s1
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n/an/a 1.11n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM50148579
PNG
(CHEMBL3770836)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
Show InChI InChI=1/C18H17N3O/c19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16/h1-10,12,17H,11,19H2,(H,21,22)
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n/an/a 1.20n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


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


(Homo sapiens (Human))
BDBM252177
PNG
(US9458110, 249)
Show SMILES COc1cc(ccc1C(=O)NCc1cccc(c1)C(=O)NC1CCN(C)CC1)-c1cn[nH]c1
Show InChI InChI=1S/C25H29N5O3/c1-30-10-8-21(9-11-30)29-24(31)19-5-3-4-17(12-19)14-26-25(32)22-7-6-18(13-23(22)33-2)20-15-27-28-16-20/h3-7,12-13,15-16,21H,8-11,14H2,1-2H3,(H,26,32)(H,27,28)(H,29,31)
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n/an/a 1.24n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM252098
PNG
(US9458110, 169 | US9458110, 178 | US9458110, 179)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)C(=O)NC(CCN(C)C)c1ccccc1
Show InChI InChI=1/C22H26N4O2/c1-26(2)12-11-20(16-7-5-4-6-8-16)25-22(27)17-9-10-19(21(13-17)28-3)18-14-23-24-15-18/h4-10,13-15,20H,11-12H2,1-3H3,(H,23,24)(H,25,27)
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n/an/a 1.53n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM252169
PNG
(US9458110, 241)
Show SMILES CCN1CCCC1CNC(=O)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
Show InChI InChI=1/C26H31N5O3/c1-3-31-11-5-8-22(31)17-28-25(32)19-7-4-6-18(12-19)14-27-26(33)20-9-10-23(24(13-20)34-2)21-15-29-30-16-21/h4,6-7,9-10,12-13,15-16,22H,3,5,8,11,14,17H2,1-2H3,(H,27,33)(H,28,32)(H,29,30)
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n/an/a 1.54n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM14047
PNG
(Aminofurazanyl-azabenzimidazole 6n | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal his-tagged ROCK1 (3-543) expressed in baculovirus infected Sf9 cells using Biotin-Ahx-AKRRLSSLRA-CONH2 sub...


J Pharmacol Exp Ther 320: 89-98 (2006)

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


(Homo sapiens (Human))
BDBM252164
PNG
(US9458110, 236)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)C(=O)NCc1cccc(c1)C(=O)NCC1CC1
Show InChI InChI=1S/C23H24N4O3/c1-30-21-10-18(7-8-20(21)19-13-26-27-14-19)23(29)25-12-16-3-2-4-17(9-16)22(28)24-11-15-5-6-15/h2-4,7-10,13-15H,5-6,11-12H2,1H3,(H,24,28)(H,25,29)(H,26,27)
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n/an/a 1.79n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM14035
PNG
(Aminofurazanyl-azabenzimidazole 6c | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(C)=O)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C18H17N7O3/c1-3-25-14-8-15(27-12-6-4-5-11(7-12)21-10(2)26)20-9-13(14)22-18(25)16-17(19)24-28-23-16/h4-9H,3H2,1-2H3,(H2,19,24)(H,21,26)
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n/an/a 1.80n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...


J Med Chem 50: 2-5 (2007)

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


(Homo sapiens (Human))
BDBM14047
PNG
(Aminofurazanyl-azabenzimidazole 6n | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)
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n/an/a 1.80n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...


J Med Chem 50: 2-5 (2007)

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


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ROCK1 by kinase inhibition assay


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


(Homo sapiens (Human))
BDBM50430374
PNG
(CHEMBL2334292)
Show SMILES O=c1[nH]c(nc2ccc(cc12)-c1cn[nH]c1)[C@@H]1CNC[C@H]1c1ccccc1
Show InChI InChI=1S/C21H19N5O/c27-21-16-8-14(15-9-23-24-10-15)6-7-19(16)25-20(26-21)18-12-22-11-17(18)13-4-2-1-3-5-13/h1-10,17-18,22H,11-12H2,(H,23,24)(H,25,26,27)/t17-,18+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


Bioorg Med Chem Lett 23: 1592-9 (2013)

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


(Homo sapiens (Human))
BDBM25494
PNG
(4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-...)
Show SMILES COc1cc(ccn1)C1=NC(C)=C(C(N1)c1ccc(Cl)cc1F)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C25H20ClFN6O2/c1-13-22(25(34)31-17-4-6-20-15(9-17)12-29-33-20)23(18-5-3-16(26)11-19(18)27)32-24(30-13)14-7-8-28-21(10-14)35-2/h3-12,23H,1-2H3,(H,29,33)(H,30,32)(H,31,34)
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n/an/a 2n/an/an/an/a7.422



GSK



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP33, and the incorporation of P33 into the peptide was quantified by Sc...


J Med Chem 51: 6631-4 (2008)

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


(Homo sapiens (Human))
BDBM50311728
PNG
(3-(6-(1H-pyrazol-4-yl)benzo[d]thiazol-2-yl)-N-(3-(...)
Show SMILES CN(C)CCCNC(=O)c1ccc2OCC(Cc2c1)c1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1S/C25H27N5O2S/c1-30(2)9-3-8-26-24(31)17-5-7-22-18(10-17)11-19(15-32-22)25-29-21-6-4-16(12-23(21)33-25)20-13-27-28-14-20/h4-7,10,12-14,19H,3,8-9,11,15H2,1-2H3,(H,26,31)(H,27,28)
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n/an/a 2n/an/an/an/an/an/a



Translational Research Institute and Department of Molecular Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


Bioorg Med Chem Lett 19: 6686-90 (2009)

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


(Homo sapiens (Human))
BDBM50358486
PNG
(CHEMBL1923173)
Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)c1c[nH]c2cc(ccc12)-c1cn[nH]c1
Show InChI InChI=1S/C21H20N4O2/c1-13(14-4-3-5-17(8-14)27-2)25-21(26)19-12-22-20-9-15(6-7-18(19)20)16-10-23-24-11-16/h3-13,22H,1-2H3,(H,23,24)(H,25,26)/t13-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


Bioorg Med Chem Lett 21: 7107-12 (2011)

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


(Homo sapiens (Human))
BDBM50358695
PNG
(CHEMBL1922035)
Show SMILES COc1cccc(CNC(=O)c2cc3ccc(nc3n2C)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H19N5O2/c1-25-18(20(26)21-10-13-4-3-5-16(8-13)27-2)9-14-6-7-17(24-19(14)25)15-11-22-23-12-15/h3-9,11-12H,10H2,1-2H3,(H,21,26)(H,22,23)
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n/an/a 2n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


Bioorg Med Chem Lett 21: 7113-8 (2011)

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


(Homo sapiens (Human))
BDBM50299378
PNG
(CHEMBL575340 | N4-(2,3-dihydro-1H-inden-2-yl)-2-(p...)
Show SMILES C1C(Cc2ccccc12)Nc1cc(Nc2ccncc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C22H25N7/c1-2-4-17-14-19(13-16(17)3-1)26-21-15-20(25-18-5-7-23-8-6-18)27-22(28-21)29-11-9-24-10-12-29/h1-8,15,19,24H,9-14H2,(H2,23,25,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 by IMAP assay


Bioorg Med Chem Lett 19: 6027-31 (2009)

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


(Homo sapiens (Human))
BDBM14041
PNG
(Aminofurazanyl-azabenzimidazole 6h | N-(3-{[2-(4-a...)
Show SMILES CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(cc4)N(C)C)c3)cc12)-c1nonc1N
Show InChI InChI=1S/C25H24N8O3/c1-4-33-20-13-21(27-14-19(20)29-24(33)22-23(26)31-36-30-22)35-18-7-5-6-16(12-18)28-25(34)15-8-10-17(11-9-15)32(2)3/h5-14H,4H2,1-3H3,(H2,26,31)(H,28,34)
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n/an/a 2n/an/an/an/a7.422



GlaxoSmithKline



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP/[gamma-33P] ATP, the subsequent incorporation of 33P into the peptid...


J Med Chem 50: 2-5 (2007)

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


(Homo sapiens (Human))
BDBM50278836
PNG
(CHEMBL523586 | N-((S)-1-amino-3-(3-fluorophenyl)pr...)
Show SMILES NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C21H18BrFN4OS/c22-17-10-18(29-19(17)15-4-6-25-20-16(15)5-7-26-20)21(28)27-14(11-24)9-12-2-1-3-13(23)8-12/h1-8,10,14H,9,11,24H2,(H,25,26)(H,27,28)/t14-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


Bioorg Med Chem Lett 19: 2244-8 (2009)

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


(Homo sapiens (Human))
BDBM252234
PNG
(US9458110, 305)
Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)c1ccc(cc1OC)-c1c[nH]nc1C
Show InChI InChI=1/C21H23N3O3/c1-13(15-6-5-7-17(10-15)26-3)23-21(25)18-9-8-16(11-20(18)27-4)19-12-22-24-14(19)2/h5-13H,1-4H3,(H,22,24)(H,23,25)/t13-/s2
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n/an/a 2.15n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM252112
PNG
(US9458110, 183)
Show SMILES C[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(O)c1)c1ccc(F)cc1
Show InChI InChI=1/C18H16FN3O2/c1-11(12-2-5-15(19)6-3-12)22-18(24)13-4-7-16(17(23)8-13)14-9-20-21-10-14/h2-11,23H,1H3,(H,20,21)(H,22,24)/t11-/s2
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n/an/a 2.22n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM252193
PNG
(US9458110, 265)
Show SMILES CCNC[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(OC)c1)c1c(F)cccc1F
Show InChI InChI=1/C21H22F2N4O2/c1-3-24-12-18(20-16(22)5-4-6-17(20)23)27-21(28)13-7-8-15(19(9-13)29-2)14-10-25-26-11-14/h4-11,18,24H,3,12H2,1-2H3,(H,25,26)(H,27,28)/t18-/s2
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n/an/a 2.26n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM252165
PNG
(US9458110, 237)
Show SMILES CCNC(=O)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
Show InChI InChI=1S/C21H22N4O3/c1-3-22-20(26)15-6-4-5-14(9-15)11-23-21(27)16-7-8-18(19(10-16)28-2)17-12-24-25-13-17/h4-10,12-13H,3,11H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)
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n/an/a 2.39n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM252166
PNG
(US9458110, 238)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)C(=O)NCc1cccc(c1)C(=O)NC1CC1
Show InChI InChI=1S/C22H22N4O3/c1-29-20-10-16(5-8-19(20)17-12-24-25-13-17)21(27)23-11-14-3-2-4-15(9-14)22(28)26-18-6-7-18/h2-5,8-10,12-13,18H,6-7,11H2,1H3,(H,23,27)(H,24,25)(H,26,28)
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n/an/a 2.44n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM252173
PNG
(US9458110, 245)
Show SMILES Cc1cc(ccc1-c1cn[nH]c1)C(=O)NCc1cccc(c1)C(=O)NC[C@H]1CCCN1
Show InChI InChI=1/C24H27N5O2/c1-16-10-19(7-8-22(16)20-13-28-29-14-20)24(31)26-12-17-4-2-5-18(11-17)23(30)27-15-21-6-3-9-25-21/h2,4-5,7-8,10-11,13-14,21,25H,3,6,9,12,15H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t21-/s2
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n/an/a 2.46n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM251936
PNG
(US9458110, 8)
Show SMILES COC(=O)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
Show InChI InChI=1S/C20H19N3O4/c1-26-18-9-14(6-7-17(18)16-11-22-23-12-16)19(24)21-10-13-4-3-5-15(8-13)20(25)27-2/h3-9,11-12H,10H2,1-2H3,(H,21,24)(H,22,23)
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n/an/a 2.63n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


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


(Homo sapiens (Human))
BDBM50358720
PNG
(CHEMBL1922124)
Show SMILES COc1cccc(CN(C)C(=O)c2cn(C)c3cc(ccc23)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H22N4O2/c1-25-14-20(19-8-7-16(10-21(19)25)17-11-23-24-12-17)22(27)26(2)13-15-5-4-6-18(9-15)28-3/h4-12,14H,13H2,1-3H3,(H,23,24)
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


Bioorg Med Chem Lett 21: 7113-8 (2011)

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


(Homo sapiens (Human))
BDBM24994
PNG
(4-[1-ethyl-7-(piperidin-4-ylmethoxy)-1H-imidazo[4,...)
Show SMILES CCn1c(nc2cncc(OCC3CCNCC3)c12)-c1nonc1N
Show InChI InChI=1S/C16H21N7O2/c1-2-23-14-11(20-16(23)13-15(17)22-25-21-13)7-19-8-12(14)24-9-10-3-5-18-6-4-10/h7-8,10,18H,2-6,9H2,1H3,(H2,17,22)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)

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


(Homo sapiens (Human))
BDBM50358713
PNG
(CHEMBL1922128)
Show SMILES COc1cccc(CNC(=O)c2cn(CCCO)c3cc(ccc23)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H24N4O3/c1-30-19-5-2-4-16(10-19)12-24-23(29)21-15-27(8-3-9-28)22-11-17(6-7-20(21)22)18-13-25-26-14-18/h2,4-7,10-11,13-15,28H,3,8-9,12H2,1H3,(H,24,29)(H,25,26)
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


Bioorg Med Chem Lett 21: 7113-8 (2011)

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


(Homo sapiens (Human))
BDBM25495
PNG
(4-(4-chloro-2-fluorophenyl)-N-(1H-indazol-5-yl)-2-...)
Show SMILES COc1ccc(cn1)C1=NC(C)=C(C(N1)c1ccc(Cl)cc1F)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C25H20ClFN6O2/c1-13-22(25(34)31-17-5-7-20-15(9-17)12-29-33-20)23(18-6-4-16(26)10-19(18)27)32-24(30-13)14-3-8-21(35-2)28-11-14/h3-12,23H,1-2H3,(H,29,33)(H,30,32)(H,31,34)
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n/an/a 3n/an/an/an/a7.422



GSK



Assay Description
The assay of Rock-1 activity involved incubation with peptide substrate and ATP33, and the incorporation of P33 into the peptide was quantified by Sc...


J Med Chem 51: 6631-4 (2008)

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


(Homo sapiens (Human))
BDBM252012
PNG
(US9458110, 65)
Show SMILES CNC(=O)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
Show InChI InChI=1S/C20H20N4O3/c1-21-19(25)14-5-3-4-13(8-14)10-22-20(26)15-6-7-17(18(9-15)27-2)16-11-23-24-12-16/h3-9,11-12H,10H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)
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n/an/a 3.05n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


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...


Citation and Details
More data for this
Ligand-Target Pair
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