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Compile Data Set for Download or QSAR

Found 2990 hits of ic50 data for polymerid = 2734   
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))
BDBM569288
PNG
(US11427563, Compound 20 | US11427563, Compound 93)
Show SMILES O=C(Nc1ccc2cncc(C#N)c2c1)[C@@H]1CC1c1ccc(cc1)S(=O)(=O)Nc1ccccn1 |r|
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n/an/a 0n/an/an/an/an/an/a


TBA

Assay Description
All compounds were initially prepared as 10 mM stocks in anhydrous dimethylsulfoxide (DMSO). A 20 μl aliquot of the 10 mM solutions was transfer...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DJ5JVK
More data for this
Ligand-Target Pair
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 |r|
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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...


US Patent US9458110 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F2W
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...


US Patent US9458110 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F2W
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...


US Patent US9458110 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F2W
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM569271
PNG
(US11427563, Compound 146 | US11427563, Compound 86)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)C1C[C@H]1C(=O)Nc1ccc2cnccc2c1 |r|
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
All compounds were initially prepared as 10 mM stocks in anhydrous dimethylsulfoxide (DMSO). A 20 μl aliquot of the 10 mM solutions was transfer...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DJ5JVK
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM569251
PNG
(US11427563, Compound 118 | US11427563, Compound 12...)
Show SMILES O=C(Nc1ccc2cnccc2c1)[C@@H]1CC1c1ccc(cc1)S(=O)(=O)Nc1ccccn1 |r|
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
All compounds were initially prepared as 10 mM stocks in anhydrous dimethylsulfoxide (DMSO). A 20 μl aliquot of the 10 mM solutions was transfer...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DJ5JVK
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM569271
PNG
(US11427563, Compound 146 | US11427563, Compound 86)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)C1C[C@H]1C(=O)Nc1ccc2cnccc2c1 |r|
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
All compounds were initially prepared as 10 mM stocks in anhydrous dimethylsulfoxide (DMSO). A 20 μl aliquot of the 10 mM solutions was transfer...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DJ5JVK
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...


US Patent US9458110 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F2W
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 |r|
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 0.444n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate by [gamma-33P]-ATP assay


Citation and Details

Article DOI: 10.1016/j.bmc.2018.02.022
BindingDB Entry DOI: 10.7270/Q2DJ5KB8
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM376380
PNG
(N-((R)-1-(3-methoxyphenyl) ethyl)-6-methyl-6H-isoc...)
Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)c1ccc-2c(c1)C(C)Oc1cnccc-21
Show InChI InChI=1S/C23H22N2O3/c1-14(16-5-4-6-18(11-16)27-3)25-23(26)17-7-8-19-20-9-10-24-13-22(20)28-15(2)21(19)12-17/h4-15H,1-3H3,(H,25,26)/t14-,15?/m1/s1
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n/an/a 0.490n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127474
BindingDB Entry DOI: 10.7270/Q25142V2
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM569350
PNG
(US11427563, Compound 125)
Show SMILES O=C(Nc1ccc2cnccc2c1)[C@@H]1CC1c1ccc(cc1)S(=O)(=O)NC[C@H]1CCCNC1 |r|
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
All compounds were initially prepared as 10 mM stocks in anhydrous dimethylsulfoxide (DMSO). A 20 μl aliquot of the 10 mM solutions was transfer...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DJ5JVK
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a 0.530n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM412136
PNG
(US10392402, Compound A | US10738007, Compound A | ...)
Show SMILES Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
Show InChI InChI=1S/C18H13ClF2N6O/c1-8-7-24-17-15(8)12(2-3-23-17)28-16-10(20)4-9(5-11(16)21)25-14-6-13(19)26-18(22)27-14/h2-7H,1H3,(H,23,24)(H3,22,25,26,27)
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against FAAH in Wistar rat brain homogenate at pH 9.0


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


(Homo sapiens (Human))
BDBM50089584
PNG
(CHEMBL3578252 | US9914740, VIII-15)
Show SMILES CCC1Oc2cnccc2-c2ccc(cc12)C(=O)N[C@H](C)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C24H24N2O3/c1-4-22-21-13-17(8-9-19(21)20-10-11-25-14-23(20)29-22)24(27)26-15(2)16-6-5-7-18(12-16)28-3/h5-15,22H,4H2,1-3H3,(H,26,27)/t15-,22?/m1/s1
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n/an/a 0.630n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127474
BindingDB Entry DOI: 10.7270/Q25142V2
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 |r|
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 0.640n/an/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


Eur J Med Chem 141: 657-675 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.003
BindingDB Entry DOI: 10.7270/Q2CV4M86
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50089584
PNG
(CHEMBL3578252 | US9914740, VIII-15)
Show SMILES CCC1Oc2cnccc2-c2ccc(cc12)C(=O)N[C@H](C)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C24H24N2O3/c1-4-22-21-13-17(8-9-19(21)20-10-11-25-14-23(20)29-22)24(27)26-15(2)16-6-5-7-18(12-16)28-3/h5-15,22H,4H2,1-3H3,(H,26,27)/t15-,22?/m1/s1
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n/an/a 0.670n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127474
BindingDB Entry DOI: 10.7270/Q25142V2
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50089584
PNG
(CHEMBL3578252 | US9914740, VIII-15)
Show SMILES CCC1Oc2cnccc2-c2ccc(cc12)C(=O)N[C@H](C)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C24H24N2O3/c1-4-22-21-13-17(8-9-19(21)20-10-11-25-14-23(20)29-22)24(27)26-15(2)16-6-5-7-18(12-16)28-3/h5-15,22H,4H2,1-3H3,(H,26,27)/t15-,22?/m1/s1
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n/an/a 0.670n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127474
BindingDB Entry DOI: 10.7270/Q25142V2
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 |r|
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


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
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 |r|
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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...


US Patent US9458110 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F2W
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 |r|
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 0.799n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate by [gamma-33P]-ATP assay


Eur J Med Chem 161: 456-467 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.052
BindingDB Entry DOI: 10.7270/Q2W380MT
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 |r|
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127495
BindingDB Entry DOI: 10.7270/Q2J969Z7
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50546544
PNG
(CHEMBL4791701)
Show SMILES CCc1cc(ccc1-c1cn[nH]c1)C(=O)N[C@H](C)c1cccc(OC)c1 |r|
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127495
BindingDB Entry DOI: 10.7270/Q2J969Z7
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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US Patent
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...


US Patent US9458110 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F2W
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 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127495
BindingDB Entry DOI: 10.7270/Q2J969Z7
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 1n/an/an/an/an/an/a


TBA



Citation and Details
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)


Article DOI: 10.1021/acs.jmedchem.5b00308
BindingDB Entry DOI: 10.7270/Q2H41T4R
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)


Article DOI: 10.1016/j.bmcl.2011.09.083
BindingDB Entry DOI: 10.7270/Q20002H5
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 |r|
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)


Article DOI: 10.1016/j.bmcl.2013.01.109
BindingDB Entry DOI: 10.7270/Q2TD9ZQM
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)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM597767
PNG
(US11608319, Compound 13)
Show SMILES NCC(C(=O)Nc1ccc(cc1)-c1cn[nH]c1)c1ccc(C=O)cc1
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Table 2: Inhibitory effect of each compound synthesized above on Rho-associated protein kinase (ROCK) was tested.Method 1. 10 mM test compound was di...


Citation and Details

BindingDB Entry DOI: 10.7270/Q29C72B5
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50546246
PNG
(CHEMBL4753043 | US11608319, Compound AR-13503)
Show SMILES NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1 |r|
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US Patent
n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Table 2: Inhibitory effect of each compound synthesized above on Rho-associated protein kinase (ROCK) was tested.Method 1. 10 mM test compound was di...


Citation and Details

BindingDB Entry DOI: 10.7270/Q29C72B5
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50506948
PNG
(CHEMBL4448806)
Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccncc1 |r|
Show InChI InChI=1S/C21H20N2O2/c1-15(19-4-3-5-20(14-19)25-2)23-21(24)18-8-6-16(7-9-18)17-10-12-22-13-11-17/h3-15H,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) incubated for 2 hrs by AbbVie kinase panel assay


J Med Chem 61: 11074-11100 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01098
BindingDB Entry DOI: 10.7270/Q2RB77XJ
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)


Article DOI: 10.1021/acs.jmedchem.5b00308
BindingDB Entry DOI: 10.7270/Q2H41T4R
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)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
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)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
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)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
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)


Article DOI: 10.1021/jm060873p
BindingDB Entry DOI: 10.7270/Q2F18WZB
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)


Article DOI: 10.1021/acs.jmedchem.5b00308
BindingDB Entry DOI: 10.7270/Q2H41T4R
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)


Article DOI: 10.1021/acs.jmedchem.5b00308
BindingDB Entry DOI: 10.7270/Q2H41T4R
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
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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...


US Patent US9458110 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F2W
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 |r|
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)


Article DOI: 10.1021/jm800861c
BindingDB Entry DOI: 10.7270/Q23J3DWT
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...


US Patent US9458110 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F2W
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM376390
PNG
(N-(3-(((S)-1-ethylpyrrolidin- 2-yl)methylcarbamoyl...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1cccc(CNC(=O)c2ccc-3c(c2)C(C)Oc2cnccc-32)c1
Show InChI InChI=1S/C29H32N4O3/c1-3-33-13-5-8-23(33)17-32-28(34)21-7-4-6-20(14-21)16-31-29(35)22-9-10-24-25-11-12-30-18-27(25)36-19(2)26(24)15-22/h4,6-7,9-12,14-15,18-19,23H,3,5,8,13,16-17H2,1-2H3,(H,31,35)(H,32,34)/t19?,23-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127474
BindingDB Entry DOI: 10.7270/Q25142V2
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50546557
PNG
(CHEMBL4785041)
Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)c1ccc-2c(COc3cnccc-23)c1 |r|
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127474
BindingDB Entry DOI: 10.7270/Q25142V2
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50515427
PNG
(CHEMBL4461288)
Show SMILES COc1c(cccc1-c1nc2ccc3[nH]ncc3c2c2CCCc12)B(O)O
Show InChI InChI=1S/C20H18BN3O3/c1-27-20-13(6-3-7-15(20)21(25)26)19-12-5-2-4-11(12)18-14-10-22-24-16(14)8-9-17(18)23-19/h3,6-10,25-26H,2,4-5H2,1H3,(H,22,24)
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n/an/a 1.20n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 20 mins in presence of [gamma33P]ATP by filter binding me...


Eur J Med Chem 180: 449-456 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.089
BindingDB Entry DOI: 10.7270/Q2C82DN1
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=1S/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)


J Med Chem 59: 788-809 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00828
BindingDB Entry DOI: 10.7270/Q25M67MM
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50410568
PNG
(CHEMBL5287991)
Show SMILES OC(=O)c1cccc(NC(=O)c2[nH]c(nc2CCC23CC4CC(CC(C4)C2)C3)C2CCCCCC2)c1 |TLB:21:22:26:20.19.25,25:24:27:20.19.21,25:20:27:24.26.23,THB:21:20:26:22.27.23,23:22:19:24.26.25,23:24:19:22.27.21|
Show InChI InChI=1S/C30H39N3O3/c34-28(31-24-9-5-8-23(15-24)29(35)36)26-25(32-27(33-26)22-6-3-1-2-4-7-22)10-11-30-16-19-12-20(17-30)14-21(13-19)18-30/h5,8-9,15,19-22H,1-4,6-7,10-14,16-18H2,(H,31,34)(H,32,33)(H,35,36)
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against FAAH in Wistar rat brain homogenate


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...


US Patent US9458110 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F2W
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM456966
PNG
(US10738007, Compound ID 32 | US11555039, Compound ...)
Show SMILES CN(C)Cc1ccc(CNC(=O)c2cccc(c2)[C@@H](CO)NC(=O)c2ccc(cc2)-c2ccncc2)cc1 |r|
Show InChI InChI=1S/C31H32N4O3/c1-35(2)20-23-8-6-22(7-9-23)19-33-30(37)28-5-3-4-27(18-28)29(21-36)34-31(38)26-12-10-24(11-13-26)25-14-16-32-17-15-25/h3-18,29,36H,19-21H2,1-2H3,(H,33,37)(H,34,38)/t29-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
n general, kinases regulate many important cellular activities including cell growth, signaling, metabolism, etc. Different kinases have distinct fun...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2JD51P0
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM456966
PNG
(US10738007, Compound ID 32 | US11555039, Compound ...)
Show SMILES CN(C)Cc1ccc(CNC(=O)c2cccc(c2)[C@@H](CO)NC(=O)c2ccc(cc2)-c2ccncc2)cc1 |r|
Show InChI InChI=1S/C31H32N4O3/c1-35(2)20-23-8-6-22(7-9-23)19-33-30(37)28-5-3-4-27(18-28)29(21-36)34-31(38)26-12-10-24(11-13-26)25-14-16-32-17-15-25/h3-18,29,36H,19-21H2,1-2H3,(H,33,37)(H,34,38)/t29-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Translation Drug Development, LLC

US Patent


Assay Description
The following assay protocol is for measuring the phosphorylation of a peptide substrate (FAM-KKLRRTLSVA-OH wherein FAM is carboxyfluorescein). The p...


US Patent US10738007 (2020)


BindingDB Entry DOI: 10.7270/Q25Q505J
More data for this
Ligand-Target Pair
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