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PubMed code 22521647

Compile data set for download or QSAR
Found 56 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))
BDBM27249
PNG
(ARC-903 | N-[(1R)-4-carbamimidamido-1-{[(1R)-4-car...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C53H96N28O9S/c54-42(83)34(12-5-22-69-48(55)56)77-44(85)36(14-7-24-71-50(59)60)79-46(87)38(16-9-26-73-52(63)64)81-47(88)39(17-10-27-74-53(65)66)80-45(86)37(15-8-25-72-51(61)62)78-43(84)35(13-6-23-70-49(57)58)76-41(82)19-2-1-3-21-67-29-30-75-91(89,90)40-18-4-11-32-31-68-28-20-33(32)40/h4,11,18,20,28,31,34-39,67,75H,1-3,5-10,12-17,19,21-27,29-30H2,(H2,54,83)(H,76,82)(H,77,85)(H,78,84)(H,79,87)(H,80,86)(H,81,88)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t34-,35-,36-,37-,38-,39-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27249
PNG
(ARC-903 | N-[(1R)-4-carbamimidamido-1-{[(1R)-4-car...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C53H96N28O9S/c54-42(83)34(12-5-22-69-48(55)56)77-44(85)36(14-7-24-71-50(59)60)79-46(87)38(16-9-26-73-52(63)64)81-47(88)39(17-10-27-74-53(65)66)80-45(86)37(15-8-25-72-51(61)62)78-43(84)35(13-6-23-70-49(57)58)76-41(82)19-2-1-3-21-67-29-30-75-91(89,90)40-18-4-11-32-31-68-28-20-33(32)40/h4,11,18,20,28,31,34-39,67,75H,1-3,5-10,12-17,19,21-27,29-30H2,(H2,54,83)(H,76,82)(H,77,85)(H,78,84)(H,79,87)(H,80,86)(H,81,88)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t34-,35-,36-,37-,38-,39-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27249
PNG
(ARC-903 | N-[(1R)-4-carbamimidamido-1-{[(1R)-4-car...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C53H96N28O9S/c54-42(83)34(12-5-22-69-48(55)56)77-44(85)36(14-7-24-71-50(59)60)79-46(87)38(16-9-26-73-52(63)64)81-47(88)39(17-10-27-74-53(65)66)80-45(86)37(15-8-25-72-51(61)62)78-43(84)35(13-6-23-70-49(57)58)76-41(82)19-2-1-3-21-67-29-30-75-91(89,90)40-18-4-11-32-31-68-28-20-33(32)40/h4,11,18,20,28,31,34-39,67,75H,1-3,5-10,12-17,19,21-27,29-30H2,(H2,54,83)(H,76,82)(H,77,85)(H,78,84)(H,79,87)(H,80,86)(H,81,88)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t34-,35-,36-,37-,38-,39-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50311409
PNG
(CHEMBL1077375 | N-((6R,9R,12R,15R,18R,21R,31R)-1-a...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1ccc(s1)-c1ccnc(-[#7])n1)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H114N32O10S/c64-27-6-5-15-39(88-47(96)22-4-2-8-29-80-56(105)46-25-24-45(106-46)37-26-36-87-63(78)95-37)50(99)79-28-7-1-3-23-48(97)89-40(17-10-31-82-58(68)69)51(100)91-42(19-12-33-84-60(72)73)53(102)93-44(21-14-35-86-62(76)77)55(104)94-43(20-13-34-85-61(74)75)54(103)92-41(18-11-32-83-59(70)71)52(101)90-38(49(65)98)16-9-30-81-57(66)67/h24-26,36,38-44H,1-23,27-35,64H2,(H2,65,98)(H,79,99)(H,80,105)(H,88,96)(H,89,97)(H,90,101)(H,91,100)(H,92,103)(H,93,102)(H,94,104)(H4,66,67,81)(H4,68,69,82)(H4,70,71,83)(H4,72,73,84)(H4,74,75,85)(H4,76,77,86)(H2,78,87,95)/t38-,39-,40-,41-,42-,43-,44-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM27249
PNG
(ARC-903 | N-[(1R)-4-carbamimidamido-1-{[(1R)-4-car...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C53H96N28O9S/c54-42(83)34(12-5-22-69-48(55)56)77-44(85)36(14-7-24-71-50(59)60)79-46(87)38(16-9-26-73-52(63)64)81-47(88)39(17-10-27-74-53(65)66)80-45(86)37(15-8-25-72-51(61)62)78-43(84)35(13-6-23-70-49(57)58)76-41(82)19-2-1-3-21-67-29-30-75-91(89,90)40-18-4-11-32-31-68-28-20-33(32)40/h4,11,18,20,28,31,34-39,67,75H,1-3,5-10,12-17,19,21-27,29-30H2,(H2,54,83)(H,76,82)(H,77,85)(H,78,84)(H,79,87)(H,80,86)(H,81,88)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t34-,35-,36-,37-,38-,39-/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human p70S6K by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM27249
PNG
(ARC-903 | N-[(1R)-4-carbamimidamido-1-{[(1R)-4-car...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C53H96N28O9S/c54-42(83)34(12-5-22-69-48(55)56)77-44(85)36(14-7-24-71-50(59)60)79-46(87)38(16-9-26-73-52(63)64)81-47(88)39(17-10-27-74-53(65)66)80-45(86)37(15-8-25-72-51(61)62)78-43(84)35(13-6-23-70-49(57)58)76-41(82)19-2-1-3-21-67-29-30-75-91(89,90)40-18-4-11-32-31-68-28-20-33(32)40/h4,11,18,20,28,31,34-39,67,75H,1-3,5-10,12-17,19,21-27,29-30H2,(H2,54,83)(H,76,82)(H,77,85)(H,78,84)(H,79,87)(H,80,86)(H,81,88)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t34-,35-,36-,37-,38-,39-/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human p70S6K by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382219
PNG
(CHEMBL2023843)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C70H127N31O11S/c71-31-8-7-20-49(93-56(102)28-5-2-1-3-10-40-100-41-18-42-101(44-43-100)113(111,112)55-27-11-19-46-45-85-39-30-47(46)55)59(105)86-32-9-4-6-29-57(103)94-50(22-13-34-88-66(75)76)60(106)96-52(24-15-36-90-68(79)80)62(108)98-54(26-17-38-92-70(83)84)64(110)99-53(25-16-37-91-69(81)82)63(109)97-51(23-14-35-89-67(77)78)61(107)95-48(58(72)104)21-12-33-87-65(73)74/h11,19,27,30,39,45,48-54H,1-10,12-18,20-26,28-29,31-38,40-44,71H2,(H2,72,104)(H,86,105)(H,93,102)(H,94,103)(H,95,107)(H,96,106)(H,97,109)(H,98,108)(H,99,110)(H4,73,74,87)(H4,75,76,88)(H4,77,78,89)(H4,79,80,90)(H4,81,82,91)(H4,83,84,92)/t48-,49-,50-,51-,52-,53-,54-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382216
PNG
(CHEMBL2023839)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C66H119N33O13S/c67-25-4-3-14-43(93-51(101)24-34-83-52(102)38-82-39-53(103)84-35-36-92-113(111,112)49-21-6-13-40-37-81-33-23-41(40)49)55(105)85-26-5-1-2-22-50(100)94-44(16-8-28-87-62(71)72)56(106)96-46(18-10-30-89-64(75)76)58(108)98-48(20-12-32-91-66(79)80)60(110)99-47(19-11-31-90-65(77)78)59(109)97-45(17-9-29-88-63(73)74)57(107)95-42(54(68)104)15-7-27-86-61(69)70/h6,13,21,23,33,37,42-48,82,92H,1-5,7-12,14-20,22,24-32,34-36,38-39,67H2,(H2,68,104)(H,83,102)(H,84,103)(H,85,105)(H,93,101)(H,94,100)(H,95,107)(H,96,106)(H,97,109)(H,98,108)(H,99,110)(H4,69,70,86)(H4,71,72,87)(H4,73,74,88)(H4,75,76,89)(H4,77,78,90)(H4,79,80,91)/t42-,43-,44-,45-,46-,47-,48-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382222
PNG
(CHEMBL2023838)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H114N32O12S/c64-24-4-3-14-41(90-50(98)37-79-36-49(97)80-33-34-88-108(106,107)47-21-6-13-38-35-78-32-23-39(38)47)52(100)81-25-5-1-2-22-48(96)89-42(16-8-27-83-59(68)69)53(101)92-44(18-10-29-85-61(72)73)55(103)94-46(20-12-31-87-63(76)77)57(105)95-45(19-11-30-86-62(74)75)56(104)93-43(17-9-28-84-60(70)71)54(102)91-40(51(65)99)15-7-26-82-58(66)67/h6,13,21,23,32,35,40-46,79,88H,1-5,7-12,14-20,22,24-31,33-34,36-37,64H2,(H2,65,99)(H,80,97)(H,81,100)(H,89,96)(H,90,98)(H,91,102)(H,92,101)(H,93,104)(H,94,103)(H,95,105)(H4,66,67,82)(H4,68,69,83)(H4,70,71,84)(H4,72,73,85)(H4,74,75,86)(H4,76,77,87)/t40-,41-,42-,43-,44-,45-,46-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Homo sapiens (Human))
BDBM27249
PNG
(ARC-903 | N-[(1R)-4-carbamimidamido-1-{[(1R)-4-car...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C53H96N28O9S/c54-42(83)34(12-5-22-69-48(55)56)77-44(85)36(14-7-24-71-50(59)60)79-46(87)38(16-9-26-73-52(63)64)81-47(88)39(17-10-27-74-53(65)66)80-45(86)37(15-8-25-72-51(61)62)78-43(84)35(13-6-23-70-49(57)58)76-41(82)19-2-1-3-21-67-29-30-75-91(89,90)40-18-4-11-32-31-68-28-20-33(32)40/h4,11,18,20,28,31,34-39,67,75H,1-3,5-10,12-17,19,21-27,29-30H2,(H2,54,83)(H,76,82)(H,77,85)(H,78,84)(H,79,87)(H,80,86)(H,81,88)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t34-,35-,36-,37-,38-,39-/m1/s1
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n/an/a 42n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human PKG1alpha by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM27249
PNG
(ARC-903 | N-[(1R)-4-carbamimidamido-1-{[(1R)-4-car...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C53H96N28O9S/c54-42(83)34(12-5-22-69-48(55)56)77-44(85)36(14-7-24-71-50(59)60)79-46(87)38(16-9-26-73-52(63)64)81-47(88)39(17-10-27-74-53(65)66)80-45(86)37(15-8-25-72-51(61)62)78-43(84)35(13-6-23-70-49(57)58)76-41(82)19-2-1-3-21-67-29-30-75-91(89,90)40-18-4-11-32-31-68-28-20-33(32)40/h4,11,18,20,28,31,34-39,67,75H,1-3,5-10,12-17,19,21-27,29-30H2,(H2,54,83)(H,76,82)(H,77,85)(H,78,84)(H,79,87)(H,80,86)(H,81,88)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t34-,35-,36-,37-,38-,39-/m1/s1
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n/an/a 81n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human MSK1 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM27249
PNG
(ARC-903 | N-[(1R)-4-carbamimidamido-1-{[(1R)-4-car...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C53H96N28O9S/c54-42(83)34(12-5-22-69-48(55)56)77-44(85)36(14-7-24-71-50(59)60)79-46(87)38(16-9-26-73-52(63)64)81-47(88)39(17-10-27-74-53(65)66)80-45(86)37(15-8-25-72-51(61)62)78-43(84)35(13-6-23-70-49(57)58)76-41(82)19-2-1-3-21-67-29-30-75-91(89,90)40-18-4-11-32-31-68-28-20-33(32)40/h4,11,18,20,28,31,34-39,67,75H,1-3,5-10,12-17,19,21-27,29-30H2,(H2,54,83)(H,76,82)(H,77,85)(H,78,84)(H,79,87)(H,80,86)(H,81,88)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t34-,35-,36-,37-,38-,39-/m1/s1
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n/an/a 81n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human MSK1 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382223
PNG
(CHEMBL2023840)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C51H91N29O10S/c52-40(83)31(9-2-17-68-46(53)54)76-42(85)33(11-4-19-70-48(57)58)78-44(87)35(13-6-21-72-50(61)62)80-45(88)36(14-7-22-73-51(63)64)79-43(86)34(12-5-20-71-49(59)60)77-41(84)32(10-3-18-69-47(55)56)75-39(82)28-66-27-38(81)67-24-25-74-91(89,90)37-15-1-8-29-26-65-23-16-30(29)37/h1,8,15-16,23,26,31-36,66,74H,2-7,9-14,17-22,24-25,27-28H2,(H2,52,83)(H,67,81)(H,75,82)(H,76,85)(H,77,84)(H,78,87)(H,79,86)(H,80,88)(H4,53,54,68)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)/t31-,32-,33-,34-,35-,36-/m1/s1
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n/an/a 151n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382223
PNG
(CHEMBL2023840)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C51H91N29O10S/c52-40(83)31(9-2-17-68-46(53)54)76-42(85)33(11-4-19-70-48(57)58)78-44(87)35(13-6-21-72-50(61)62)80-45(88)36(14-7-22-73-51(63)64)79-43(86)34(12-5-20-71-49(59)60)77-41(84)32(10-3-18-69-47(55)56)75-39(82)28-66-27-38(81)67-24-25-74-91(89,90)37-15-1-8-29-26-65-23-16-30(29)37/h1,8,15-16,23,26,31-36,66,74H,2-7,9-14,17-22,24-25,27-28H2,(H2,52,83)(H,67,81)(H,75,82)(H,76,85)(H,77,84)(H,78,87)(H,79,86)(H,80,88)(H4,53,54,68)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)/t31-,32-,33-,34-,35-,36-/m1/s1
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n/an/a 151n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27225
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])ncnc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24-,25-,29+,30-,31+,38-/m1/s1
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n/an/a 162n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27225
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])ncnc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24-,25-,29+,30-,31+,38-/m1/s1
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n/an/a 162n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])ncnc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/m1/s1
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n/an/a 251n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382218
PNG
(CHEMBL2023842)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1
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n/an/a 631n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Homo sapiens (Human))
BDBM50382218
PNG
(CHEMBL2023842)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1
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n/an/a 1.86E+3n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human PKG1alpha by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50382218
PNG
(CHEMBL2023842)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1
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n/an/a 3.31E+3n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human p70S6K by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50382218
PNG
(CHEMBL2023842)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1
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n/an/a 3.31E+3n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human p70S6K by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50382218
PNG
(CHEMBL2023842)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1
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n/an/a 4.57E+3n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human MSK1 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382218
PNG
(CHEMBL2023842)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1
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n/an/a 6.76E+3n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 1.17E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382221
PNG
(CHEMBL2024655)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C39H66N16O8S/c40-16-4-3-10-29(54-34(58)25-47-24-33(57)48-21-22-52-64(62,63)31-13-6-9-26-23-46-20-15-27(26)31)36(60)49-17-5-1-2-14-32(56)53-30(12-8-19-51-39(44)45)37(61)55-28(35(41)59)11-7-18-50-38(42)43/h6,9,13,15,20,23,28-30,47,52H,1-5,7-8,10-12,14,16-19,21-22,24-25,40H2,(H2,41,59)(H,48,57)(H,49,60)(H,53,56)(H,54,58)(H,55,61)(H4,42,43,50)(H4,44,45,51)/t28-,29+,30-/m1/s1
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n/an/a 1.62E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382220
PNG
(CHEMBL2024654)
Show SMILES [#6]-[#6](-[#7])=[#7]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccc(-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c2cccc3cnccc23)cc1)-[#6](-[#7])=O |r,w:3.3|
Show InChI InChI=1S/C48H74N16O9S/c1-32(50)56-23-8-12-37(44(51)68)63-47(71)39(13-9-24-59-48(52)53)62-41(65)15-3-2-6-22-58-46(70)38(11-4-5-21-49)64-45(69)34-18-16-33(17-19-34)28-60-43(67)31-55-30-42(66)57-26-27-61-74(72,73)40-14-7-10-35-29-54-25-20-36(35)40/h7,10,14,16-20,25,29,37-39,55,61H,2-6,8-9,11-13,15,21-24,26-28,30-31,49H2,1H3,(H2,50,56)(H2,51,68)(H,57,66)(H,58,70)(H,60,67)(H,62,65)(H,63,71)(H,64,69)(H4,52,53,59)/t37-,38-,39-/m1/s1
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n/an/a 2.69E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50005625
PNG
(CHEMBL2024653)
Show SMILES NCCCC[C@@H](NC(=O)CCCNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=C)C(N)=O |r|
Show InChI InChI=1S/C44H74N16O9S/c1-30(46)52-21-8-13-33(41(47)65)60-43(67)35(14-9-23-56-44(48)49)59-37(61)16-3-2-6-20-55-42(66)34(12-4-5-19-45)58-38(62)17-10-22-53-39(63)28-51-29-40(64)54-25-26-57-70(68,69)36-15-7-11-31-27-50-24-18-32(31)36/h7,11,15,18,24,27,33-35,51-52,57H,1-6,8-10,12-14,16-17,19-23,25-26,28-29,45-46H2,(H2,47,65)(H,53,63)(H,54,64)(H,55,66)(H,58,62)(H,59,61)(H,60,67)(H4,48,49,56)/t33-,34-,35-/m1/s1
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n/an/a>3.16E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50005627
PNG
(CHEMBL2024650)
Show SMILES NCCCC[C@@H](NC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C39H66N16O8S/c40-16-4-3-10-29(54-34(58)25-47-24-33(57)48-21-22-52-64(62,63)31-13-6-9-26-23-46-20-15-27(26)31)36(60)49-17-5-1-2-14-32(56)53-30(12-8-19-51-39(44)45)37(61)55-28(35(41)59)11-7-18-50-38(42)43/h6,9,13,15,20,23,28-30,47,52H,1-5,7-8,10-12,14,16-19,21-22,24-25,40H2,(H2,41,59)(H,48,57)(H,49,60)(H,53,56)(H,54,58)(H,55,61)(H4,42,43,50)(H4,44,45,51)/t28-,29-,30-/m1/s1
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n/an/a>3.16E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50005622
PNG
(CHEMBL2024651)
Show SMILES NCCCC[C@@H](NC(=O)CNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=C)C(N)=O |r|
Show InChI InChI=1S/C42H70N16O9S/c1-28(44)50-19-8-12-31(39(45)63)58-41(65)33(13-9-20-53-42(46)47)56-35(59)15-3-2-6-18-52-40(64)32(11-4-5-17-43)57-38(62)27-54-37(61)26-49-25-36(60)51-22-23-55-68(66,67)34-14-7-10-29-24-48-21-16-30(29)34/h7,10,14,16,21,24,31-33,49-50,55H,1-6,8-9,11-13,15,17-20,22-23,25-27,43-44H2,(H2,45,63)(H,51,60)(H,52,64)(H,54,61)(H,56,59)(H,57,62)(H,58,65)(H4,46,47,53)/t31-,32-,33-/m1/s1
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n/an/a>3.16E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50005619
PNG
(CHEMBL2024656)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O |r|
Show InChI InChI=1S/C27H43N13O6S/c28-24(43)19(5-2-9-36-26(29)30)40-25(44)20(6-3-10-37-27(31)32)39-23(42)16-34-15-22(41)35-12-13-38-47(45,46)21-7-1-4-17-14-33-11-8-18(17)21/h1,4,7-8,11,14,19-20,34,38H,2-3,5-6,9-10,12-13,15-16H2,(H2,28,43)(H,35,41)(H,39,42)(H,40,44)(H4,29,30,36)(H4,31,32,37)/t19-,20-/m1/s1
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n/an/a>3.16E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50005623
PNG
(CHEMBL2024652)
Show SMILES NCCCC[C@@H](NC(=O)CCNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=C)C(N)=O |r|
Show InChI InChI=1S/C43H72N16O9S/c1-29(45)51-20-8-12-32(40(46)64)59-42(66)34(13-9-21-55-43(47)48)58-36(60)15-3-2-6-19-54-41(65)33(11-4-5-18-44)57-37(61)17-23-52-38(62)27-50-28-39(63)53-24-25-56-69(67,68)35-14-7-10-30-26-49-22-16-31(30)35/h7,10,14,16,22,26,32-34,50-51,56H,1-6,8-9,11-13,15,17-21,23-25,27-28,44-45H2,(H2,46,64)(H,52,62)(H,53,63)(H,54,65)(H,57,61)(H,58,60)(H,59,66)(H4,47,48,55)/t32-,33-,34-/m1/s1
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n/an/a>3.16E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50382224
PNG
(CHEMBL2023841)
Show SMILES [#6]C1([#6])[#6]-2=[#6]-3-[#6]=[#6]-4-[#6](-[#6]-[#6]-[#7+]-5=[#6]-4C([#6])([#6])c4cc(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c6cccc7cnccc67)-[#6](-[#7])=O)ccc-54)-[#8]-[#6]-3-[#6]-[#6]-[#7]-2-c2ccc(cc12)S([#6])(=O)=O |r,c:3,5,10|
Show InChI InChI=1S/C105H167N37O16S2/c1-104(2)69-58-63(36-38-79(69)141-56-41-81-67(87(104)141)61-68-82(158-81)42-57-142-80-39-37-65(159(5,154)155)60-70(80)105(3,4)88(68)142)59-86(145)123-44-15-12-25-71(89(106)146)135-92(149)74(28-19-48-127-99(111)112)137-94(151)76(30-21-50-129-101(115)116)139-96(153)78(32-23-52-131-103(119)120)140-95(152)77(31-22-51-130-102(117)118)138-93(150)75(29-20-49-128-100(113)114)136-91(148)73(27-18-47-126-98(109)110)134-85(144)35-11-9-14-45-124-90(147)72(26-17-46-125-97(107)108)133-84(143)34-10-7-6-8-13-43-121-54-55-132-160(156,157)83-33-16-24-64-62-122-53-40-66(64)83/h16,24,33,36-40,53,58,60-62,71-78,81-82,121,132H,6-15,17-23,25-32,34-35,41-52,54-57,59H2,1-5H3,(H39-,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,123,124,125,126,127,128,129,130,131,133,134,135,136,137,138,139,140,143,144,145,146,147,148,149,150,151,152,153)/p+1/t71-,72-,73-,74-,75-,76-,77-,78-,81?,82?/m1/s1
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n/an/an/a 1.30n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged recombinant human ROCK1 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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n/an/an/a 24n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382216
PNG
(CHEMBL2023839)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C66H119N33O13S/c67-25-4-3-14-43(93-51(101)24-34-83-52(102)38-82-39-53(103)84-35-36-92-113(111,112)49-21-6-13-40-37-81-33-23-41(40)49)55(105)85-26-5-1-2-22-50(100)94-44(16-8-28-87-62(71)72)56(106)96-46(18-10-30-89-64(75)76)58(108)98-48(20-12-32-91-66(79)80)60(110)99-47(19-11-31-90-65(77)78)59(109)97-45(17-9-29-88-63(73)74)57(107)95-42(54(68)104)15-7-27-86-61(69)70/h6,13,21,23,33,37,42-48,82,92H,1-5,7-12,14-20,22,24-32,34-36,38-39,67H2,(H2,68,104)(H,83,102)(H,84,103)(H,85,105)(H,93,101)(H,94,100)(H,95,107)(H,96,106)(H,97,109)(H,98,108)(H,99,110)(H4,69,70,86)(H4,71,72,87)(H4,73,74,88)(H4,75,76,89)(H4,77,78,90)(H4,79,80,91)/t42-,43-,44-,45-,46-,47-,48-/m1/s1
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n/an/an/a 0.700n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382221
PNG
(CHEMBL2024655)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C39H66N16O8S/c40-16-4-3-10-29(54-34(58)25-47-24-33(57)48-21-22-52-64(62,63)31-13-6-9-26-23-46-20-15-27(26)31)36(60)49-17-5-1-2-14-32(56)53-30(12-8-19-51-39(44)45)37(61)55-28(35(41)59)11-7-18-50-38(42)43/h6,9,13,15,20,23,28-30,47,52H,1-5,7-8,10-12,14,16-19,21-22,24-25,40H2,(H2,41,59)(H,48,57)(H,49,60)(H,53,56)(H,54,58)(H,55,61)(H4,42,43,50)(H4,44,45,51)/t28-,29+,30-/m1/s1
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n/an/an/a 690n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382222
PNG
(CHEMBL2023838)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H114N32O12S/c64-24-4-3-14-41(90-50(98)37-79-36-49(97)80-33-34-88-108(106,107)47-21-6-13-38-35-78-32-23-39(38)47)52(100)81-25-5-1-2-22-48(96)89-42(16-8-27-83-59(68)69)53(101)92-44(18-10-29-85-61(72)73)55(103)94-46(20-12-31-87-63(76)77)57(105)95-45(19-11-30-86-62(74)75)56(104)93-43(17-9-28-84-60(70)71)54(102)91-40(51(65)99)15-7-26-82-58(66)67/h6,13,21,23,32,35,40-46,79,88H,1-5,7-12,14-20,22,24-31,33-34,36-37,64H2,(H2,65,99)(H,80,97)(H,81,100)(H,89,96)(H,90,98)(H,91,102)(H,92,101)(H,93,104)(H,94,103)(H,95,105)(H4,66,67,82)(H4,68,69,83)(H4,70,71,84)(H4,72,73,85)(H4,74,75,86)(H4,76,77,87)/t40-,41-,42-,43-,44-,45-,46-/m1/s1
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n/an/an/a 1.5n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50382218
PNG
(CHEMBL2023842)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1
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n/an/an/a 1.60E+3n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human MSK1 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27227
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])ncnc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C64H118N34O13/c65-24-6-5-15-36(91-42(99)22-4-2-8-26-81-57(110)47-45(101)46(102)58(111-47)98-34-90-44-48(66)88-33-89-50(44)98)51(104)80-25-7-1-3-23-43(100)92-37(17-10-28-83-60(70)71)52(105)94-39(19-12-30-85-62(74)75)54(107)96-41(21-14-32-87-64(78)79)56(109)97-40(20-13-31-86-63(76)77)55(108)95-38(18-11-29-84-61(72)73)53(106)93-35(49(67)103)16-9-27-82-59(68)69/h33-41,45-47,58,101-102H,1-32,65H2,(H2,67,103)(H,80,104)(H,81,110)(H,91,99)(H,92,100)(H,93,106)(H,94,105)(H,95,108)(H,96,107)(H,97,109)(H2,66,88,89)(H4,68,69,82)(H4,70,71,83)(H4,72,73,84)(H4,74,75,85)(H4,76,77,86)(H4,78,79,87)/t35-,36-,37-,38-,39-,40-,41-,45+,46-,47+,58-/m1/s1
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n/an/an/a 0.0210n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50382224
PNG
(CHEMBL2023841)
Show SMILES [#6]C1([#6])[#6]-2=[#6]-3-[#6]=[#6]-4-[#6](-[#6]-[#6]-[#7+]-5=[#6]-4C([#6])([#6])c4cc(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c6cccc7cnccc67)-[#6](-[#7])=O)ccc-54)-[#8]-[#6]-3-[#6]-[#6]-[#7]-2-c2ccc(cc12)S([#6])(=O)=O |r,c:3,5,10|
Show InChI InChI=1S/C105H167N37O16S2/c1-104(2)69-58-63(36-38-79(69)141-56-41-81-67(87(104)141)61-68-82(158-81)42-57-142-80-39-37-65(159(5,154)155)60-70(80)105(3,4)88(68)142)59-86(145)123-44-15-12-25-71(89(106)146)135-92(149)74(28-19-48-127-99(111)112)137-94(151)76(30-21-50-129-101(115)116)139-96(153)78(32-23-52-131-103(119)120)140-95(152)77(31-22-51-130-102(117)118)138-93(150)75(29-20-49-128-100(113)114)136-91(148)73(27-18-47-126-98(109)110)134-85(144)35-11-9-14-45-124-90(147)72(26-17-46-125-97(107)108)133-84(143)34-10-7-6-8-13-43-121-54-55-132-160(156,157)83-33-16-24-64-62-122-53-40-66(64)83/h16,24,33,36-40,53,58,60-62,71-78,81-82,121,132H,6-15,17-23,25-32,34-35,41-52,54-57,59H2,1-5H3,(H39-,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,123,124,125,126,127,128,129,130,131,133,134,135,136,137,138,139,140,143,144,145,146,147,148,149,150,151,152,153)/p+1/t71-,72-,73-,74-,75-,76-,77-,78-,81?,82?/m1/s1
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n/an/an/a 7n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged recombinant human p70S6K by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382224
PNG
(CHEMBL2023841)
Show SMILES [#6]C1([#6])[#6]-2=[#6]-3-[#6]=[#6]-4-[#6](-[#6]-[#6]-[#7+]-5=[#6]-4C([#6])([#6])c4cc(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c6cccc7cnccc67)-[#6](-[#7])=O)ccc-54)-[#8]-[#6]-3-[#6]-[#6]-[#7]-2-c2ccc(cc12)S([#6])(=O)=O |r,c:3,5,10|
Show InChI InChI=1S/C105H167N37O16S2/c1-104(2)69-58-63(36-38-79(69)141-56-41-81-67(87(104)141)61-68-82(158-81)42-57-142-80-39-37-65(159(5,154)155)60-70(80)105(3,4)88(68)142)59-86(145)123-44-15-12-25-71(89(106)146)135-92(149)74(28-19-48-127-99(111)112)137-94(151)76(30-21-50-129-101(115)116)139-96(153)78(32-23-52-131-103(119)120)140-95(152)77(31-22-51-130-102(117)118)138-93(150)75(29-20-49-128-100(113)114)136-91(148)73(27-18-47-126-98(109)110)134-85(144)35-11-9-14-45-124-90(147)72(26-17-46-125-97(107)108)133-84(143)34-10-7-6-8-13-43-121-54-55-132-160(156,157)83-33-16-24-64-62-122-53-40-66(64)83/h16,24,33,36-40,53,58,60-62,71-78,81-82,121,132H,6-15,17-23,25-32,34-35,41-52,54-57,59H2,1-5H3,(H39-,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,123,124,125,126,127,128,129,130,131,133,134,135,136,137,138,139,140,143,144,145,146,147,148,149,150,151,152,153)/p+1/t71-,72-,73-,74-,75-,76-,77-,78-,81?,82?/m1/s1
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n/an/an/a<0.200n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Homo sapiens (Human))
BDBM50382224
PNG
(CHEMBL2023841)
Show SMILES [#6]C1([#6])[#6]-2=[#6]-3-[#6]=[#6]-4-[#6](-[#6]-[#6]-[#7+]-5=[#6]-4C([#6])([#6])c4cc(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c6cccc7cnccc67)-[#6](-[#7])=O)ccc-54)-[#8]-[#6]-3-[#6]-[#6]-[#7]-2-c2ccc(cc12)S([#6])(=O)=O |r,c:3,5,10|
Show InChI InChI=1S/C105H167N37O16S2/c1-104(2)69-58-63(36-38-79(69)141-56-41-81-67(87(104)141)61-68-82(158-81)42-57-142-80-39-37-65(159(5,154)155)60-70(80)105(3,4)88(68)142)59-86(145)123-44-15-12-25-71(89(106)146)135-92(149)74(28-19-48-127-99(111)112)137-94(151)76(30-21-50-129-101(115)116)139-96(153)78(32-23-52-131-103(119)120)140-95(152)77(31-22-51-130-102(117)118)138-93(150)75(29-20-49-128-100(113)114)136-91(148)73(27-18-47-126-98(109)110)134-85(144)35-11-9-14-45-124-90(147)72(26-17-46-125-97(107)108)133-84(143)34-10-7-6-8-13-43-121-54-55-132-160(156,157)83-33-16-24-64-62-122-53-40-66(64)83/h16,24,33,36-40,53,58,60-62,71-78,81-82,121,132H,6-15,17-23,25-32,34-35,41-52,54-57,59H2,1-5H3,(H39-,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,123,124,125,126,127,128,129,130,131,133,134,135,136,137,138,139,140,143,144,145,146,147,148,149,150,151,152,153)/p+1/t71-,72-,73-,74-,75-,76-,77-,78-,81?,82?/m1/s1
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n/an/an/a 1.30n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged recombinant human PKG1alpha by fluorescence anisotropy assay in absence of cGMP


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/an/a 78n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382217
PNG
(CHEMBL2023845)
Show SMILES [#6]-[#7](-[#6])-[#6]-1-[#6]=[#6]-[#6]-2=[#6](-c3ccc(cc3-[#8]-[#6]-2=[#6]-1)-[#7](-[#6])-[#6])-c1ccc(cc1-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#7])=[#7]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O)-[#6](-[#8])=O |r,w:40.44,c:4,17,t:6|
Show InChI InChI=1S/C84H130N32O14S/c1-115(2)51-28-31-55-65(46-51)130-66-47-52(116(3)4)29-32-56(66)69(55)54-30-27-49(78(126)127)45-57(54)71(119)109-60(18-7-8-34-85)77(125)114-84(97)105-41-11-19-58(70(86)118)108-73(121)61(21-13-37-101-80(89)90)111-75(123)63(23-15-39-103-82(93)94)113-76(124)64(24-16-40-104-83(95)96)112-74(122)62(22-14-38-102-81(91)92)110-72(120)59(20-12-36-100-79(87)88)107-68(117)26-6-5-9-35-98-43-44-106-131(128,129)67-25-10-17-50-48-99-42-33-53(50)67/h10,17,25,27-33,42,45-48,51,58-64,98,106H,5-9,11-16,18-24,26,34-41,43-44,85H2,1-4H3,(H2,86,118)(H,107,117)(H,108,121)(H,109,119)(H,110,120)(H,111,123)(H,112,122)(H,113,124)(H,126,127)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H3,97,105,114,125)/t51?,58-,59-,60-,61-,62-,63-,64-/m1/s1
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n/an/an/a<0.200n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50382217
PNG
(CHEMBL2023845)
Show SMILES [#6]-[#7](-[#6])-[#6]-1-[#6]=[#6]-[#6]-2=[#6](-c3ccc(cc3-[#8]-[#6]-2=[#6]-1)-[#7](-[#6])-[#6])-c1ccc(cc1-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#7])=[#7]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O)-[#6](-[#8])=O |r,w:40.44,c:4,17,t:6|
Show InChI InChI=1S/C84H130N32O14S/c1-115(2)51-28-31-55-65(46-51)130-66-47-52(116(3)4)29-32-56(66)69(55)54-30-27-49(78(126)127)45-57(54)71(119)109-60(18-7-8-34-85)77(125)114-84(97)105-41-11-19-58(70(86)118)108-73(121)61(21-13-37-101-80(89)90)111-75(123)63(23-15-39-103-82(93)94)113-76(124)64(24-16-40-104-83(95)96)112-74(122)62(22-14-38-102-81(91)92)110-72(120)59(20-12-36-100-79(87)88)107-68(117)26-6-5-9-35-98-43-44-106-131(128,129)67-25-10-17-50-48-99-42-33-53(50)67/h10,17,25,27-33,42,45-48,51,58-64,98,106H,5-9,11-16,18-24,26,34-41,43-44,85H2,1-4H3,(H2,86,118)(H,107,117)(H,108,121)(H,109,119)(H,110,120)(H,111,123)(H,112,122)(H,113,124)(H,126,127)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H3,97,105,114,125)/t51?,58-,59-,60-,61-,62-,63-,64-/m1/s1
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n/an/an/a 11n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged recombinant human p70S6K by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382219
PNG
(CHEMBL2023843)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C70H127N31O11S/c71-31-8-7-20-49(93-56(102)28-5-2-1-3-10-40-100-41-18-42-101(44-43-100)113(111,112)55-27-11-19-46-45-85-39-30-47(46)55)59(105)86-32-9-4-6-29-57(103)94-50(22-13-34-88-66(75)76)60(106)96-52(24-15-36-90-68(79)80)62(108)98-54(26-17-38-92-70(83)84)64(110)99-53(25-16-37-91-69(81)82)63(109)97-51(23-14-35-89-67(77)78)61(107)95-48(58(72)104)21-12-33-87-65(73)74/h11,19,27,30,39,45,48-54H,1-10,12-18,20-26,28-29,31-38,40-44,71H2,(H2,72,104)(H,86,105)(H,93,102)(H,94,103)(H,95,107)(H,96,106)(H,97,109)(H,98,108)(H,99,110)(H4,73,74,87)(H4,75,76,88)(H4,77,78,89)(H4,79,80,90)(H4,81,82,91)(H4,83,84,92)/t48-,49-,50-,51-,52-,53-,54-/m1/s1
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n/an/an/a 0.0200n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Homo sapiens (Human))
BDBM50382217
PNG
(CHEMBL2023845)
Show SMILES [#6]-[#7](-[#6])-[#6]-1-[#6]=[#6]-[#6]-2=[#6](-c3ccc(cc3-[#8]-[#6]-2=[#6]-1)-[#7](-[#6])-[#6])-c1ccc(cc1-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#7])=[#7]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O)-[#6](-[#8])=O |r,w:40.44,c:4,17,t:6|
Show InChI InChI=1S/C84H130N32O14S/c1-115(2)51-28-31-55-65(46-51)130-66-47-52(116(3)4)29-32-56(66)69(55)54-30-27-49(78(126)127)45-57(54)71(119)109-60(18-7-8-34-85)77(125)114-84(97)105-41-11-19-58(70(86)118)108-73(121)61(21-13-37-101-80(89)90)111-75(123)63(23-15-39-103-82(93)94)113-76(124)64(24-16-40-104-83(95)96)112-74(122)62(22-14-38-102-81(91)92)110-72(120)59(20-12-36-100-79(87)88)107-68(117)26-6-5-9-35-98-43-44-106-131(128,129)67-25-10-17-50-48-99-42-33-53(50)67/h10,17,25,27-33,42,45-48,51,58-64,98,106H,5-9,11-16,18-24,26,34-41,43-44,85H2,1-4H3,(H2,86,118)(H,107,117)(H,108,121)(H,109,119)(H,110,120)(H,111,123)(H,112,122)(H,113,124)(H,126,127)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H3,97,105,114,125)/t51?,58-,59-,60-,61-,62-,63-,64-/m1/s1
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n/an/an/a 3.20n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged recombinant human PKG1alpha by fluorescence anisotropy assay in absence of cGMP


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50311409
PNG
(CHEMBL1077375 | N-((6R,9R,12R,15R,18R,21R,31R)-1-a...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1ccc(s1)-c1ccnc(-[#7])n1)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H114N32O10S/c64-27-6-5-15-39(88-47(96)22-4-2-8-29-80-56(105)46-25-24-45(106-46)37-26-36-87-63(78)95-37)50(99)79-28-7-1-3-23-48(97)89-40(17-10-31-82-58(68)69)51(100)91-42(19-12-33-84-60(72)73)53(102)93-44(21-14-35-86-62(76)77)55(104)94-43(20-13-34-85-61(74)75)54(103)92-41(18-11-32-83-59(70)71)52(101)90-38(49(65)98)16-9-30-81-57(66)67/h24-26,36,38-44H,1-23,27-35,64H2,(H2,65,98)(H,79,99)(H,80,105)(H,88,96)(H,89,97)(H,90,101)(H,91,100)(H,92,103)(H,93,102)(H,94,104)(H4,66,67,81)(H4,68,69,82)(H4,70,71,83)(H4,72,73,84)(H4,74,75,85)(H4,76,77,86)(H2,78,87,95)/t38-,39-,40-,41-,42-,43-,44-/m1/s1
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n/an/an/a 0.00560n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50382217
PNG
(CHEMBL2023845)
Show SMILES [#6]-[#7](-[#6])-[#6]-1-[#6]=[#6]-[#6]-2=[#6](-c3ccc(cc3-[#8]-[#6]-2=[#6]-1)-[#7](-[#6])-[#6])-c1ccc(cc1-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#7])=[#7]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](-[#7])=O)-[#6](-[#8])=O |r,w:40.44,c:4,17,t:6|
Show InChI InChI=1S/C84H130N32O14S/c1-115(2)51-28-31-55-65(46-51)130-66-47-52(116(3)4)29-32-56(66)69(55)54-30-27-49(78(126)127)45-57(54)71(119)109-60(18-7-8-34-85)77(125)114-84(97)105-41-11-19-58(70(86)118)108-73(121)61(21-13-37-101-80(89)90)111-75(123)63(23-15-39-103-82(93)94)113-76(124)64(24-16-40-104-83(95)96)112-74(122)62(22-14-38-102-81(91)92)110-72(120)59(20-12-36-100-79(87)88)107-68(117)26-6-5-9-35-98-43-44-106-131(128,129)67-25-10-17-50-48-99-42-33-53(50)67/h10,17,25,27-33,42,45-48,51,58-64,98,106H,5-9,11-16,18-24,26,34-41,43-44,85H2,1-4H3,(H2,86,118)(H,107,117)(H,108,121)(H,109,119)(H,110,120)(H,111,123)(H,112,122)(H,113,124)(H,126,127)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H3,97,105,114,125)/t51?,58-,59-,60-,61-,62-,63-,64-/m1/s1
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n/an/an/a 5.30n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged recombinant human MSK1 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50382224
PNG
(CHEMBL2023841)
Show SMILES [#6]C1([#6])[#6]-2=[#6]-3-[#6]=[#6]-4-[#6](-[#6]-[#6]-[#7+]-5=[#6]-4C([#6])([#6])c4cc(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c6cccc7cnccc67)-[#6](-[#7])=O)ccc-54)-[#8]-[#6]-3-[#6]-[#6]-[#7]-2-c2ccc(cc12)S([#6])(=O)=O |r,c:3,5,10|
Show InChI InChI=1S/C105H167N37O16S2/c1-104(2)69-58-63(36-38-79(69)141-56-41-81-67(87(104)141)61-68-82(158-81)42-57-142-80-39-37-65(159(5,154)155)60-70(80)105(3,4)88(68)142)59-86(145)123-44-15-12-25-71(89(106)146)135-92(149)74(28-19-48-127-99(111)112)137-94(151)76(30-21-50-129-101(115)116)139-96(153)78(32-23-52-131-103(119)120)140-95(152)77(31-22-51-130-102(117)118)138-93(150)75(29-20-49-128-100(113)114)136-91(148)73(27-18-47-126-98(109)110)134-85(144)35-11-9-14-45-124-90(147)72(26-17-46-125-97(107)108)133-84(143)34-10-7-6-8-13-43-121-54-55-132-160(156,157)83-33-16-24-64-62-122-53-40-66(64)83/h16,24,33,36-40,53,58,60-62,71-78,81-82,121,132H,6-15,17-23,25-32,34-35,41-52,54-57,59H2,1-5H3,(H39-,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,123,124,125,126,127,128,129,130,131,133,134,135,136,137,138,139,140,143,144,145,146,147,148,149,150,151,152,153)/p+1/t71-,72-,73-,74-,75-,76-,77-,78-,81?,82?/m1/s1
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n/an/an/a 12n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged recombinant human MSK1 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382220
PNG
(CHEMBL2024654)
Show SMILES [#6]-[#6](-[#7])=[#7]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccc(-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c2cccc3cnccc23)cc1)-[#6](-[#7])=O |r,w:3.3|
Show InChI InChI=1S/C48H74N16O9S/c1-32(50)56-23-8-12-37(44(51)68)63-47(71)39(13-9-24-59-48(52)53)62-41(65)15-3-2-6-22-58-46(70)38(11-4-5-21-49)64-45(69)34-18-16-33(17-19-34)28-60-43(67)31-55-30-42(66)57-26-27-61-74(72,73)40-14-7-10-35-29-54-25-20-36(35)40/h7,10,14,16-20,25,29,37-39,55,61H,2-6,8-9,11-13,15,21-24,26-28,30-31,49H2,1H3,(H2,50,56)(H2,51,68)(H,57,66)(H,58,70)(H,60,67)(H,62,65)(H,63,71)(H,64,69)(H4,52,53,59)/t37-,38-,39-/m1/s1
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n/an/an/a 1.20E+3n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50382218
PNG
(CHEMBL2023842)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1
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n/an/an/a 45n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])ncnc12)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/m1/s1
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n/an/an/a 1.5n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27225
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])ncnc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24-,25-,29+,30-,31+,38-/m1/s1
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n/an/an/a 6.40n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Sgk1


(Homo sapiens (Human))
BDBM50382224
PNG
(CHEMBL2023841)
Show SMILES [#6]C1([#6])[#6]-2=[#6]-3-[#6]=[#6]-4-[#6](-[#6]-[#6]-[#7+]-5=[#6]-4C([#6])([#6])c4cc(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]S(=O)(=O)c6cccc7cnccc67)-[#6](-[#7])=O)ccc-54)-[#8]-[#6]-3-[#6]-[#6]-[#7]-2-c2ccc(cc12)S([#6])(=O)=O |r,c:3,5,10|
Show InChI InChI=1S/C105H167N37O16S2/c1-104(2)69-58-63(36-38-79(69)141-56-41-81-67(87(104)141)61-68-82(158-81)42-57-142-80-39-37-65(159(5,154)155)60-70(80)105(3,4)88(68)142)59-86(145)123-44-15-12-25-71(89(106)146)135-92(149)74(28-19-48-127-99(111)112)137-94(151)76(30-21-50-129-101(115)116)139-96(153)78(32-23-52-131-103(119)120)140-95(152)77(31-22-51-130-102(117)118)138-93(150)75(29-20-49-128-100(113)114)136-91(148)73(27-18-47-126-98(109)110)134-85(144)35-11-9-14-45-124-90(147)72(26-17-46-125-97(107)108)133-84(143)34-10-7-6-8-13-43-121-54-55-132-160(156,157)83-33-16-24-64-62-122-53-40-66(64)83/h16,24,33,36-40,53,58,60-62,71-78,81-82,121,132H,6-15,17-23,25-32,34-35,41-52,54-57,59H2,1-5H3,(H39-,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,123,124,125,126,127,128,129,130,131,133,134,135,136,137,138,139,140,143,144,145,146,147,148,149,150,151,152,153)/p+1/t71-,72-,73-,74-,75-,76-,77-,78-,81?,82?/m1/s1
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n/an/an/a 28n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to SGK1 by fluorescence anisotropy assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27227
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])ncnc12)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C64H118N34O13/c65-24-6-5-15-36(91-42(99)22-4-2-8-26-81-57(110)47-45(101)46(102)58(111-47)98-34-90-44-48(66)88-33-89-50(44)98)51(104)80-25-7-1-3-23-43(100)92-37(17-10-28-83-60(70)71)52(105)94-39(19-12-30-85-62(74)75)54(107)96-41(21-14-32-87-64(78)79)56(109)97-40(20-13-31-86-63(76)77)55(108)95-38(18-11-29-84-61(72)73)53(106)93-35(49(67)103)16-9-27-82-59(68)69/h33-41,45-47,58,101-102H,1-32,65H2,(H2,67,103)(H,80,104)(H,81,110)(H,91,99)(H,92,100)(H,93,106)(H,94,105)(H,95,108)(H,96,107)(H,97,109)(H2,66,88,89)(H4,68,69,82)(H4,70,71,83)(H4,72,73,84)(H4,74,75,85)(H4,76,77,86)(H4,78,79,87)/t35-,36-,37-,38-,39-,40-,41-,45+,46-,47+,58-/m1/s1
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n/an/an/a 0.0210n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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n/an/an/a 24n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%