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PubMed code 19800227

Compile data set for download or QSAR
Found 31 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
RAC-gamma serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50311411
PNG
((R)-2-(6-acetamidohexanamido)-6-amino-N-(6-((R)-1-...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#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/C32H63N13O6/c1-22(46)39-18-8-2-4-15-26(47)43-24(12-6-7-17-33)29(50)40-19-9-3-5-16-27(48)44-25(14-11-21-42-32(37)38)30(51)45-23(28(34)49)13-10-20-41-31(35)36/h23-25H,2-21,33H2,1H3,(H2,34,49)(H,39,46)(H,40,50)(H,43,47)(H,44,48)(H,45,51)(H4,35,36,41)(H4,37,38,42)/t23-,24-,25-/m1/s1
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n/an/a>2n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Homo sapiens (Human))
BDBM50311410
PNG
(CHEMBL1077376 | N-((5S,8R,11R,14R,17R,20R,23R,33R)...)
Show SMILES [#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]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1ccc(s1)-c1ccnc(-[#7])n1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C69H126N34O11S/c70-30-7-5-17-42(54(72)106)97-57(109)45(20-12-35-89-64(75)76)99-59(111)47(22-14-37-91-66(79)80)101-61(113)49(24-16-39-93-68(83)84)102-60(112)48(23-15-38-92-67(81)82)100-58(110)46(21-13-36-90-65(77)78)98-56(108)44(19-11-34-88-63(73)74)96-53(105)26-3-1-9-32-86-55(107)43(18-6-8-31-71)95-52(104)25-4-2-10-33-87-62(114)51-28-27-50(115-51)41-29-40-94-69(85)103-41/h27-29,40,42-49H,1-26,30-39,70-71H2,(H2,72,106)(H,86,107)(H,87,114)(H,95,104)(H,96,105)(H,97,109)(H,98,108)(H,99,111)(H,100,110)(H,101,113)(H,102,112)(H4,73,74,88)(H4,75,76,89)(H4,77,78,90)(H4,79,80,91)(H4,81,82,92)(H4,83,84,93)(H2,85,94,103)/t42-,43+,44+,45+,46+,47+,48+,49+/m0/s1
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n/an/a 4.90n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presence of 1000 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(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 5.5n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presence of 1000 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase


(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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PubMed
n/an/a 12n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Homo sapiens (Human))
BDBM50311405
PNG
(CHEMBL1077369 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
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](-[#7])=O |r|
Show InChI InChI=1S/C39H66N16O6S/c40-19-6-5-11-27(52-31(56)14-4-2-8-21-48-36(61)30-17-16-29(62-30)25-18-24-51-39(46)55-25)34(59)47-20-7-1-3-15-32(57)53-28(13-10-23-50-38(44)45)35(60)54-26(33(41)58)12-9-22-49-37(42)43/h16-18,24,26-28H,1-15,19-23,40H2,(H2,41,58)(H,47,59)(H,48,61)(H,52,56)(H,53,57)(H,54,60)(H4,42,43,49)(H4,44,45,50)(H2,46,51,55)/t26-,27-,28-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presense of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50311410
PNG
(CHEMBL1077376 | N-((5S,8R,11R,14R,17R,20R,23R,33R)...)
Show SMILES [#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]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1ccc(s1)-c1ccnc(-[#7])n1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C69H126N34O11S/c70-30-7-5-17-42(54(72)106)97-57(109)45(20-12-35-89-64(75)76)99-59(111)47(22-14-37-91-66(79)80)101-61(113)49(24-16-39-93-68(83)84)102-60(112)48(23-15-38-92-67(81)82)100-58(110)46(21-13-36-90-65(77)78)98-56(108)44(19-11-34-88-63(73)74)96-53(105)26-3-1-9-32-86-55(107)43(18-6-8-31-71)95-52(104)25-4-2-10-33-87-62(114)51-28-27-50(115-51)41-29-40-94-69(85)103-41/h27-29,40,42-49H,1-26,30-39,70-71H2,(H2,72,106)(H,86,107)(H,87,114)(H,95,104)(H,96,105)(H,97,109)(H,98,108)(H,99,111)(H,100,110)(H,101,113)(H,102,112)(H4,73,74,88)(H4,75,76,89)(H4,77,78,90)(H4,79,80,91)(H4,81,82,92)(H4,83,84,93)(H2,85,94,103)/t42-,43+,44+,45+,46+,47+,48+,49+/m0/s1
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n/an/a 42n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(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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Article
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n/an/a 54n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presense of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Homo sapiens (Human))
BDBM50311407
PNG
(CHEMBL1077371 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1cccc(c1)-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](-[#7])=O |r|
Show InChI InChI=1S/C41H68N16O6/c42-20-6-5-14-31(54-33(58)17-3-1-7-21-49-36(61)28-13-9-12-27(26-28)29-19-25-53-41(48)57-29)37(62)50-22-8-2-4-18-34(59)55-32(16-11-24-52-40(46)47)38(63)56-30(35(43)60)15-10-23-51-39(44)45/h9,12-13,19,25-26,30-32H,1-8,10-11,14-18,20-24,42H2,(H2,43,60)(H,49,61)(H,50,62)(H,54,58)(H,55,59)(H,56,63)(H4,44,45,51)(H4,46,47,52)(H2,48,53,57)/t30-,31-,32-/m1/s1
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n/an/a 61n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presense of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Homo sapiens (Human))
BDBM50311405
PNG
(CHEMBL1077369 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
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](-[#7])=O |r|
Show InChI InChI=1S/C39H66N16O6S/c40-19-6-5-11-27(52-31(56)14-4-2-8-21-48-36(61)30-17-16-29(62-30)25-18-24-51-39(46)55-25)34(59)47-20-7-1-3-15-32(57)53-28(13-10-23-50-38(44)45)35(60)54-26(33(41)58)12-9-22-49-37(42)43/h16-18,24,26-28H,1-15,19-23,40H2,(H2,41,58)(H,47,59)(H,48,61)(H,52,56)(H,53,57)(H,54,60)(H4,42,43,49)(H4,44,45,50)(H2,46,51,55)/t26-,27-,28-/m1/s1
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n/an/a 82n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presence of 1000 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50311405
PNG
(CHEMBL1077369 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
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](-[#7])=O |r|
Show InChI InChI=1S/C39H66N16O6S/c40-19-6-5-11-27(52-31(56)14-4-2-8-21-48-36(61)30-17-16-29(62-30)25-18-24-51-39(46)55-25)34(59)47-20-7-1-3-15-32(57)53-28(13-10-23-50-38(44)45)35(60)54-26(33(41)58)12-9-22-49-37(42)43/h16-18,24,26-28H,1-15,19-23,40H2,(H2,41,58)(H,47,59)(H,48,61)(H,52,56)(H,53,57)(H,54,60)(H4,42,43,49)(H4,44,45,50)(H2,46,51,55)/t26-,27-,28-/m1/s1
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n/an/a 270n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Homo sapiens (Human))
BDBM50311406
PNG
(CHEMBL1077370 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1cccc(c1)-c1ccncc1)-[#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/C42H68N14O6/c43-21-6-5-14-33(54-35(57)17-3-1-7-22-50-38(60)31-13-9-12-30(28-31)29-19-26-49-27-20-29)39(61)51-23-8-2-4-18-36(58)55-34(16-11-25-53-42(47)48)40(62)56-32(37(44)59)15-10-24-52-41(45)46/h9,12-13,19-20,26-28,32-34H,1-8,10-11,14-18,21-25,43H2,(H2,44,59)(H,50,60)(H,51,61)(H,54,57)(H,55,58)(H,56,62)(H4,45,46,52)(H4,47,48,53)/t32-,33-,34-/m1/s1
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n/an/a 390n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presense of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase


(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 774n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50311406
PNG
(CHEMBL1077370 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1cccc(c1)-c1ccncc1)-[#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/C42H68N14O6/c43-21-6-5-14-33(54-35(57)17-3-1-7-22-50-38(60)31-13-9-12-30(28-31)29-19-26-49-27-20-29)39(61)51-23-8-2-4-18-36(58)55-34(16-11-25-53-42(47)48)40(62)56-32(37(44)59)15-10-24-52-41(45)46/h9,12-13,19-20,26-28,32-34H,1-8,10-11,14-18,21-25,43H2,(H2,44,59)(H,50,60)(H,51,61)(H,54,57)(H,55,58)(H,56,62)(H4,45,46,52)(H4,47,48,53)/t32-,33-,34-/m1/s1
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n/an/a 900n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Homo sapiens (Human))
BDBM50311408
PNG
(CHEMBL1077372 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)c1cn(nn1)-c1ncnc2nc[nH]c12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O |r,wU:53.55,wD:42.44,5.5,(3.53,-34.36,;3.53,-35.9,;2.2,-36.67,;2.2,-38.21,;3.53,-38.98,;3.53,-40.52,;2.2,-41.29,;.87,-40.52,;.87,-38.98,;-.47,-41.29,;-.47,-42.83,;.87,-43.6,;.87,-45.14,;2.2,-45.91,;2.2,-47.45,;3.53,-48.22,;3.53,-49.76,;4.87,-47.45,;5.39,-45.99,;6.93,-46.04,;7.36,-47.52,;6.08,-48.38,;8.24,-45.25,;8.21,-43.71,;9.53,-42.92,;10.88,-43.67,;10.91,-45.21,;12.07,-46.22,;11.47,-47.63,;9.94,-47.5,;9.59,-46,;4.87,-41.29,;4.87,-42.83,;6.2,-40.52,;7.53,-41.29,;8.87,-40.52,;10.2,-41.29,;11.53,-40.52,;12.87,-41.29,;14.2,-40.52,;14.2,-38.98,;15.54,-41.29,;16.87,-40.52,;16.87,-38.98,;18.2,-38.21,;18.2,-36.67,;16.87,-35.9,;16.87,-34.36,;15.54,-33.59,;18.2,-33.59,;18.2,-41.29,;18.2,-42.83,;19.54,-40.52,;20.87,-41.29,;20.87,-42.83,;22.2,-43.6,;22.2,-45.14,;23.54,-45.91,;23.54,-47.45,;24.87,-48.22,;22.2,-48.22,;22.2,-40.52,;23.54,-41.29,;22.2,-38.98,)|
Show InChI InChI=1S/C38H64N20O6/c39-16-6-5-11-25(53-28(59)14-3-2-8-18-46-35(63)27-21-58(57-56-27)33-30-32(50-22-49-30)51-23-52-33)34(62)45-17-7-1-4-15-29(60)54-26(13-10-20-48-38(43)44)36(64)55-24(31(40)61)12-9-19-47-37(41)42/h21-26H,1-20,39H2,(H2,40,61)(H,45,62)(H,46,63)(H,53,59)(H,54,60)(H,55,64)(H4,41,42,47)(H4,43,44,48)(H,49,50,51,52)/t24-,25-,26-/m1/s1
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n/an/a 3.25E+3n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presense of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50311407
PNG
(CHEMBL1077371 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1cccc(c1)-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](-[#7])=O |r|
Show InChI InChI=1S/C41H68N16O6/c42-20-6-5-14-31(54-33(58)17-3-1-7-21-49-36(61)28-13-9-12-27(26-28)29-19-25-53-41(48)57-29)37(62)50-22-8-2-4-18-34(59)55-32(16-11-24-52-40(46)47)38(63)56-30(35(43)60)15-10-23-51-39(44)45/h9,12-13,19,25-26,30-32H,1-8,10-11,14-18,20-24,42H2,(H2,43,60)(H,49,61)(H,50,62)(H,54,58)(H,55,59)(H,56,63)(H4,44,45,51)(H4,46,47,52)(H2,48,53,57)/t30-,31-,32-/m1/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Homo sapiens (Human))
BDBM50311403
PNG
(CHEMBL1077599 | N1-((6R,9R,19R)-1-amino-19-(4-amin...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](-[#7])=O)-[#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/C38H66N14O7/c39-20-6-5-11-28(50-30(53)14-3-1-7-21-46-34(57)26-18-16-25(17-19-26)32(40)55)35(58)47-22-8-2-4-15-31(54)51-29(13-10-24-49-38(44)45)36(59)52-27(33(41)56)12-9-23-48-37(42)43/h16-19,27-29H,1-15,20-24,39H2,(H2,40,55)(H2,41,56)(H,46,57)(H,47,58)(H,50,53)(H,51,54)(H,52,59)(H4,42,43,48)(H4,44,45,49)/t27-,28-,29-/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presense of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50311408
PNG
(CHEMBL1077372 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)c1cn(nn1)-c1ncnc2nc[nH]c12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O |r,wU:53.55,wD:42.44,5.5,(3.53,-34.36,;3.53,-35.9,;2.2,-36.67,;2.2,-38.21,;3.53,-38.98,;3.53,-40.52,;2.2,-41.29,;.87,-40.52,;.87,-38.98,;-.47,-41.29,;-.47,-42.83,;.87,-43.6,;.87,-45.14,;2.2,-45.91,;2.2,-47.45,;3.53,-48.22,;3.53,-49.76,;4.87,-47.45,;5.39,-45.99,;6.93,-46.04,;7.36,-47.52,;6.08,-48.38,;8.24,-45.25,;8.21,-43.71,;9.53,-42.92,;10.88,-43.67,;10.91,-45.21,;12.07,-46.22,;11.47,-47.63,;9.94,-47.5,;9.59,-46,;4.87,-41.29,;4.87,-42.83,;6.2,-40.52,;7.53,-41.29,;8.87,-40.52,;10.2,-41.29,;11.53,-40.52,;12.87,-41.29,;14.2,-40.52,;14.2,-38.98,;15.54,-41.29,;16.87,-40.52,;16.87,-38.98,;18.2,-38.21,;18.2,-36.67,;16.87,-35.9,;16.87,-34.36,;15.54,-33.59,;18.2,-33.59,;18.2,-41.29,;18.2,-42.83,;19.54,-40.52,;20.87,-41.29,;20.87,-42.83,;22.2,-43.6,;22.2,-45.14,;23.54,-45.91,;23.54,-47.45,;24.87,-48.22,;22.2,-48.22,;22.2,-40.52,;23.54,-41.29,;22.2,-38.98,)|
Show InChI InChI=1S/C38H64N20O6/c39-16-6-5-11-25(53-28(59)14-3-2-8-18-46-35(63)27-21-58(57-56-27)33-30-32(50-22-49-30)51-23-52-33)34(62)45-17-7-1-4-15-29(60)54-26(13-10-20-48-38(43)44)36(64)55-24(31(40)61)12-9-19-47-37(41)42/h21-26H,1-20,39H2,(H2,40,61)(H,45,62)(H,46,63)(H,53,59)(H,54,60)(H,55,64)(H4,41,42,47)(H4,43,44,48)(H,49,50,51,52)/t24-,25-,26-/m1/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50311403
PNG
(CHEMBL1077599 | N1-((6R,9R,19R)-1-amino-19-(4-amin...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](-[#7])=O)-[#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/C38H66N14O7/c39-20-6-5-11-28(50-30(53)14-3-1-7-21-46-34(57)26-18-16-25(17-19-26)32(40)55)35(58)47-22-8-2-4-15-31(54)51-29(13-10-24-49-38(44)45)36(59)52-27(33(41)56)12-9-23-48-37(42)43/h16-19,27-29H,1-15,20-24,39H2,(H2,40,55)(H2,41,56)(H,46,57)(H,47,58)(H,50,53)(H,51,54)(H,52,59)(H4,42,43,48)(H4,44,45,49)/t27-,28-,29-/m1/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Homo sapiens (Human))
BDBM50311402
PNG
(CHEMBL1077598 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1ccccc1)-[#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/C37H65N13O6/c38-21-9-8-16-28(48-30(51)19-6-2-10-22-44-33(54)26-14-4-1-5-15-26)34(55)45-23-11-3-7-20-31(52)49-29(18-13-25-47-37(42)43)35(56)50-27(32(39)53)17-12-24-46-36(40)41/h1,4-5,14-15,27-29H,2-3,6-13,16-25,38H2,(H2,39,53)(H,44,54)(H,45,55)(H,48,51)(H,49,52)(H,50,56)(H4,40,41,46)(H4,42,43,47)/t27-,28-,29-/m1/s1
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n/an/a 1.83E+5n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presense of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Homo sapiens (Human))
BDBM50311404
PNG
(4-(3-((6R,9R,19R)-1-amino-19-(4-aminobutyl)-6-carb...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-c1ccc(cc1)-[#6](-[#7])=O)-[#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/C38H67N15O7/c39-20-6-5-11-28(51-30(54)14-4-2-8-22-49-38(60)50-26-18-16-25(17-19-26)32(40)56)34(58)46-21-7-1-3-15-31(55)52-29(13-10-24-48-37(44)45)35(59)53-27(33(41)57)12-9-23-47-36(42)43/h16-19,27-29H,1-15,20-24,39H2,(H2,40,56)(H2,41,57)(H,46,58)(H,51,54)(H,52,55)(H,53,59)(H4,42,43,47)(H4,44,45,48)(H2,49,50,60)/t27-,28-,29-/m1/s1
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n/an/a 2.40E+5n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKACalpha in presense of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50311402
PNG
(CHEMBL1077598 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1ccccc1)-[#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/C37H65N13O6/c38-21-9-8-16-28(48-30(51)19-6-2-10-22-44-33(54)26-14-4-1-5-15-26)34(55)45-23-11-3-7-20-31(52)49-29(18-13-25-47-37(42)43)35(56)50-27(32(39)53)17-12-24-46-36(40)41/h1,4-5,14-15,27-29H,2-3,6-13,16-25,38H2,(H2,39,53)(H,44,54)(H,45,55)(H,48,51)(H,49,52)(H,50,56)(H4,40,41,46)(H4,42,43,47)/t27-,28-,29-/m1/s1
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n/an/a 3.60E+5n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50311404
PNG
(4-(3-((6R,9R,19R)-1-amino-19-(4-aminobutyl)-6-carb...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-c1ccc(cc1)-[#6](-[#7])=O)-[#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/C38H67N15O7/c39-20-6-5-11-28(51-30(54)14-4-2-8-22-49-38(60)50-26-18-16-25(17-19-26)32(40)56)34(58)46-21-7-1-3-15-31(55)52-29(13-10-24-48-37(44)45)35(59)53-27(33(41)57)12-9-23-47-36(42)43/h16-19,27-29H,1-15,20-24,39H2,(H2,40,56)(H2,41,57)(H,46,58)(H,51,54)(H,52,55)(H,53,59)(H4,42,43,47)(H4,44,45,48)(H2,49,50,60)/t27-,28-,29-/m1/s1
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n/an/a 9.00E+5n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Inhibition of PKBgamma in presence of 100 uM ATP


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50311411
PNG
((R)-2-(6-acetamidohexanamido)-6-amino-N-(6-((R)-1-...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#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/C32H63N13O6/c1-22(46)39-18-8-2-4-15-26(47)43-24(12-6-7-17-33)29(50)40-19-9-3-5-16-27(48)44-25(14-11-21-42-32(37)38)30(51)45-23(28(34)49)13-10-20-41-31(35)36/h23-25H,2-21,33H2,1H3,(H2,34,49)(H,39,46)(H,40,50)(H,43,47)(H,44,48)(H,45,51)(H4,35,36,41)(H4,37,38,42)/t23-,24-,25-/m1/s1
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n/an/an/a 1.23E+5n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of ARC583 from ROCK2


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50311403
PNG
(CHEMBL1077599 | N1-((6R,9R,19R)-1-amino-19-(4-amin...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](-[#7])=O)-[#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/C38H66N14O7/c39-20-6-5-11-28(50-30(53)14-3-1-7-21-46-34(57)26-18-16-25(17-19-26)32(40)55)35(58)47-22-8-2-4-15-31(54)51-29(13-10-24-49-38(44)45)36(59)52-27(33(41)56)12-9-23-48-37(42)43/h16-19,27-29H,1-15,20-24,39H2,(H2,40,55)(H2,41,56)(H,46,57)(H,47,58)(H,50,53)(H,51,54)(H,52,59)(H4,42,43,48)(H4,44,45,49)/t27-,28-,29-/m1/s1
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n/an/an/a 177n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of ARC583 from ROCK2


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50311402
PNG
(CHEMBL1077598 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1ccccc1)-[#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/C37H65N13O6/c38-21-9-8-16-28(48-30(51)19-6-2-10-22-44-33(54)26-14-4-1-5-15-26)34(55)45-23-11-3-7-20-31(52)49-29(18-13-25-47-37(42)43)35(56)50-27(32(39)53)17-12-24-46-36(40)41/h1,4-5,14-15,27-29H,2-3,6-13,16-25,38H2,(H2,39,53)(H,44,54)(H,45,55)(H,48,51)(H,49,52)(H,50,56)(H4,40,41,46)(H4,42,43,47)/t27-,28-,29-/m1/s1
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n/an/an/a 8.00E+3n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of ARC583 from ROCK2


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50311405
PNG
(CHEMBL1077369 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
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](-[#7])=O |r|
Show InChI InChI=1S/C39H66N16O6S/c40-19-6-5-11-27(52-31(56)14-4-2-8-21-48-36(61)30-17-16-29(62-30)25-18-24-51-39(46)55-25)34(59)47-20-7-1-3-15-32(57)53-28(13-10-23-50-38(44)45)35(60)54-26(33(41)58)12-9-22-49-37(42)43/h16-18,24,26-28H,1-15,19-23,40H2,(H2,41,58)(H,47,59)(H,48,61)(H,52,56)(H,53,57)(H,54,60)(H4,42,43,49)(H4,44,45,50)(H2,46,51,55)/t26-,27-,28-/m1/s1
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n/an/an/a<3n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of ARC583 from ROCK2


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
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<3n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of ARC583 from ROCK2


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50311404
PNG
(4-(3-((6R,9R,19R)-1-amino-19-(4-aminobutyl)-6-carb...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-c1ccc(cc1)-[#6](-[#7])=O)-[#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/C38H67N15O7/c39-20-6-5-11-28(51-30(54)14-4-2-8-22-49-38(60)50-26-18-16-25(17-19-26)32(40)56)34(58)46-21-7-1-3-15-31(55)52-29(13-10-24-48-37(44)45)35(59)53-27(33(41)57)12-9-23-47-36(42)43/h16-19,27-29H,1-15,20-24,39H2,(H2,40,56)(H2,41,57)(H,46,58)(H,51,54)(H,52,55)(H,53,59)(H4,42,43,47)(H4,44,45,48)(H2,49,50,60)/t27-,28-,29-/m1/s1
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n/an/an/a 6.10E+3n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of ARC583 from ROCK2


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50311408
PNG
(CHEMBL1077372 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)c1cn(nn1)-c1ncnc2nc[nH]c12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O |r,wU:53.55,wD:42.44,5.5,(3.53,-34.36,;3.53,-35.9,;2.2,-36.67,;2.2,-38.21,;3.53,-38.98,;3.53,-40.52,;2.2,-41.29,;.87,-40.52,;.87,-38.98,;-.47,-41.29,;-.47,-42.83,;.87,-43.6,;.87,-45.14,;2.2,-45.91,;2.2,-47.45,;3.53,-48.22,;3.53,-49.76,;4.87,-47.45,;5.39,-45.99,;6.93,-46.04,;7.36,-47.52,;6.08,-48.38,;8.24,-45.25,;8.21,-43.71,;9.53,-42.92,;10.88,-43.67,;10.91,-45.21,;12.07,-46.22,;11.47,-47.63,;9.94,-47.5,;9.59,-46,;4.87,-41.29,;4.87,-42.83,;6.2,-40.52,;7.53,-41.29,;8.87,-40.52,;10.2,-41.29,;11.53,-40.52,;12.87,-41.29,;14.2,-40.52,;14.2,-38.98,;15.54,-41.29,;16.87,-40.52,;16.87,-38.98,;18.2,-38.21,;18.2,-36.67,;16.87,-35.9,;16.87,-34.36,;15.54,-33.59,;18.2,-33.59,;18.2,-41.29,;18.2,-42.83,;19.54,-40.52,;20.87,-41.29,;20.87,-42.83,;22.2,-43.6,;22.2,-45.14,;23.54,-45.91,;23.54,-47.45,;24.87,-48.22,;22.2,-48.22,;22.2,-40.52,;23.54,-41.29,;22.2,-38.98,)|
Show InChI InChI=1S/C38H64N20O6/c39-16-6-5-11-25(53-28(59)14-3-2-8-18-46-35(63)27-21-58(57-56-27)33-30-32(50-22-49-30)51-23-52-33)34(62)45-17-7-1-4-15-29(60)54-26(13-10-20-48-38(43)44)36(64)55-24(31(40)61)12-9-19-47-37(41)42/h21-26H,1-20,39H2,(H2,40,61)(H,45,62)(H,46,63)(H,53,59)(H,54,60)(H,55,64)(H4,41,42,47)(H4,43,44,48)(H,49,50,51,52)/t24-,25-,26-/m1/s1
PDB
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PC cid
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n/an/an/a 800n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of ARC583 from ROCK2


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50311407
PNG
(CHEMBL1077371 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1cccc(c1)-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](-[#7])=O |r|
Show InChI InChI=1S/C41H68N16O6/c42-20-6-5-14-31(54-33(58)17-3-1-7-21-49-36(61)28-13-9-12-27(26-28)29-19-25-53-41(48)57-29)37(62)50-22-8-2-4-18-34(59)55-32(16-11-24-52-40(46)47)38(63)56-30(35(43)60)15-10-23-51-39(44)45/h9,12-13,19,25-26,30-32H,1-8,10-11,14-18,20-24,42H2,(H2,43,60)(H,49,61)(H,50,62)(H,54,58)(H,55,59)(H,56,63)(H4,44,45,51)(H4,46,47,52)(H2,48,53,57)/t30-,31-,32-/m1/s1
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n/an/an/a 36n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of ARC583 from ROCK2


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50311406
PNG
(CHEMBL1077370 | N-((6R,9R,19R)-1-amino-19-(4-amino...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-c1cccc(c1)-c1ccncc1)-[#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/C42H68N14O6/c43-21-6-5-14-33(54-35(57)17-3-1-7-22-50-38(60)31-13-9-12-30(28-31)29-19-26-49-27-20-29)39(61)51-23-8-2-4-18-36(58)55-34(16-11-25-53-42(47)48)40(62)56-32(37(44)59)15-10-24-52-41(45)46/h9,12-13,19-20,26-28,32-34H,1-8,10-11,14-18,21-25,43H2,(H2,44,59)(H,50,60)(H,51,61)(H,54,57)(H,55,58)(H,56,62)(H4,45,46,52)(H4,47,48,53)/t32-,33-,34-/m1/s1
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n/an/an/a 3.80n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of ARC583 from ROCK2


Bioorg Med Chem Lett 19: 6098-101 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.026
BindingDB Entry DOI: 10.7270/Q2JM29R4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%