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Compile Data Set for Download or QSAR

Found 148 hits of kd data for polymerid = 1494,1592   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27227
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
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<0.5n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27226
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C52H94N26O11/c53-20-6-5-13-30(73-34(79)18-4-2-8-22-65-47(88)39-37(81)38(82)48(89-39)78-28-72-36-40(54)70-27-71-42(36)78)43(84)64-21-7-1-3-19-35(80)74-31(15-10-24-67-50(58)59)44(85)76-33(17-12-26-69-52(62)63)46(87)77-32(16-11-25-68-51(60)61)45(86)75-29(41(55)83)14-9-23-66-49(56)57/h27-33,37-39,48,81-82H,1-26,53H2,(H2,55,83)(H,64,84)(H,65,88)(H,73,79)(H,74,80)(H,75,86)(H,76,85)(H,77,87)(H2,54,70,71)(H4,56,57,66)(H4,58,59,67)(H4,60,61,68)(H4,62,63,69)/t29-,30-,31-,32-,33-,37+,38-,39+,48-/m1/s1
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n/an/an/a 0.5n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27229
PNG
(6-{[(1S,3R,4R)-3-(6-amino-9H-purin-9-yl)-4-hydroxy...)
Show SMILES C[C@@H](NC(=O)CCCCCNC(=O)[C@@H]1C[C@@H](O)[C@@H](C1)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C38H65N17O7/c1-22(52-28(57)12-4-2-7-15-46-35(61)23-18-26(27(56)19-23)55-21-51-30-31(39)49-20-50-33(30)55)34(60)45-14-6-3-5-13-29(58)53-25(11-9-17-48-38(43)44)36(62)54-24(32(40)59)10-8-16-47-37(41)42/h20-27,56H,2-19H2,1H3,(H2,40,59)(H,45,60)(H,46,61)(H,52,57)(H,53,58)(H,54,62)(H2,39,49,50)(H4,41,42,47)(H4,43,44,48)/t22-,23+,24-,25-,26-,27-/m1/s1
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n/an/an/a 1.80n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM3149
PNG
(2-{[2,6-dihydroxy-4-({[(3R,4R)-3-[(4-hydroxybenzen...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
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n/an/an/a 3.90n/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Binding affinity to PKAalpha (unknown origin) using Lys-Arg-Thr-Leu-Arg-Arg as substrate after 8 mins in presence of [gamma-32P]ATP by liquid scintil...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM224009
PNG
(ARC-3430)
Show SMILES C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1/C85H121IN26O22/c1-41(87)72(120)105-54(19-15-33-98-84(91)92)76(124)106-53(18-11-13-30-95-62(116)38-57(83(131)132)103-61(115)21-9-8-12-31-97-80(128)68-66(117)67(118)81(134-68)112-39-51(86)64-69(89)100-40-101-71(64)112)75(123)107-55(20-16-34-99-85(93)94)77(125)108-56(28-29-60(88)114)78(126)109-65(43(3)113)79(127)102-42(2)73(121)104-52(70(90)119)17-10-14-32-96-74(122)44-22-25-47(50(35-44)82(129)130)63-48-26-23-45(110(4)5)36-58(48)133-59-37-46(111(6)7)24-27-49(59)63/h22-27,35-37,39-43,52-57,65-68,81,113,117-118H,8-21,28-34,38,87H2,1-7H3,(H26-,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,114,115,116,119,120,121,122,123,124,125,126,127,128,129,130,131,132)/p+3/t41-,42-,43?,52+,53-,54-,55-,56-,57+,65-,66-,67+,68-,81+/s2
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n/an/an/a 4.10n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27228
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C37H63N17O9/c1-20(51-23(55)12-4-2-7-15-45-34(62)28-26(57)27(58)35(63-28)54-19-50-25-29(38)48-18-49-31(25)54)32(60)44-14-6-3-5-13-24(56)52-22(11-9-17-47-37(42)43)33(61)53-21(30(39)59)10-8-16-46-36(40)41/h18-22,26-28,35,57-58H,2-17H2,1H3,(H2,39,59)(H,44,60)(H,45,62)(H,51,55)(H,52,56)(H,53,61)(H2,38,48,49)(H4,40,41,46)(H4,42,43,47)/t20-,21-,22-,26+,27-,28+,35-/m1/s1
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n/an/an/a 5.80n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27225
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
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 7.60n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27246
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
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+/m0/s1
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n/an/an/a 8.70n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27242
PNG
(8-[(2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C42H74N18O9/c43-18-8-7-13-26(57-28(61)17-6-4-10-20-51-39(68)33-31(63)32(64)40(69-33)60-24-56-30-34(44)54-23-55-36(30)60)37(66)50-19-9-3-1-2-5-16-29(62)58-27(15-12-22-53-42(48)49)38(67)59-25(35(45)65)14-11-21-52-41(46)47/h23-27,31-33,40,63-64H,1-22,43H2,(H2,45,65)(H,50,66)(H,51,68)(H,57,61)(H,58,62)(H,59,67)(H2,44,54,55)(H4,46,47,52)(H4,48,49,53)/t25-,26-,27-,31+,32-,33+,40-/m1/s1
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n/an/an/a 9.5n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM224011
PNG
(ARC-3380)
Show SMILES CCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(C)O)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1/C105H160N28O24/c1-9-10-11-12-13-14-15-16-17-18-20-36-80(136)114-47-26-23-32-71(94(145)124-70(89(109)141)31-22-28-50-116-93(144)62-38-41-65(69(54-62)102(152)153)83-66-42-39-63(131(5)6)55-77(66)156-78-56-64(132(7)8)40-43-67(78)83)126-92(143)60(3)122-99(150)84(61(4)134)130-98(149)75(44-45-79(107)135)129-97(148)74(35-30-52-119-105(112)113)128-95(146)72(127-96(147)73(125-91(142)59(2)106)34-29-51-118-104(110)111)33-24-27-48-115-82(138)57-76(103(154)155)123-81(137)37-21-19-25-49-117-100(151)87-85(139)86(140)101(157-87)133-53-46-68-88(108)120-58-121-90(68)133/h38-43,46,53-56,58-61,70-76,84-87,101,134,139-140H,9-37,44-45,47-52,57,106H2,1-8H3,(H28-,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,135,136,137,138,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155)/p+3/t59-,60-,61?,70+,71+,72-,73-,74-,75-,76+,84-,85-,86+,87-,101+/s2
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n/an/an/a 9.60n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27241
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C38H66N18O9/c39-14-4-3-9-22(33(62)46-16-8-13-25(58)54-23(11-7-18-49-38(44)45)34(63)55-21(31(41)61)10-6-17-48-37(42)43)53-24(57)12-2-1-5-15-47-35(64)29-27(59)28(60)36(65-29)56-20-52-26-30(40)50-19-51-32(26)56/h19-23,27-29,36,59-60H,1-18,39H2,(H2,41,61)(H,46,62)(H,47,64)(H,53,57)(H,54,58)(H,55,63)(H2,40,50,51)(H4,42,43,48)(H4,44,45,49)/t21-,22-,23-,27+,28-,29+,36-/m1/s1
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n/an/an/a 12.6n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM25013
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S...)
Show SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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n/an/an/a 19n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


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



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 26: 127-32 (2008)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


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



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM31096
PNG
(CHEMBL290084 | Staurosporine | cid_451705)
Show SMILES CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m0/s1
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n/an/an/a 19n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
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 23n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM224010
PNG
(ARC-3384)
Show SMILES CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1/C85H122N26O22/c1-42(86)72(119)104-55(19-15-34-97-84(90)91)76(123)105-54(18-11-13-31-94-63(115)40-58(83(130)131)102-62(114)21-9-8-12-32-96-80(127)68-66(116)67(117)81(133-68)111-36-30-51-69(88)99-41-100-71(51)111)75(122)106-56(20-16-35-98-85(92)93)77(124)107-57(28-29-61(87)113)78(125)108-65(44(3)112)79(126)101-43(2)73(120)103-53(70(89)118)17-10-14-33-95-74(121)45-22-25-48(52(37-45)82(128)129)64-49-26-23-46(109(4)5)38-59(49)132-60-39-47(110(6)7)24-27-50(60)64/h22-27,30,36-39,41-44,53-58,65-68,81,112,116-117H,8-21,28-29,31-35,40,86H2,1-7H3,(H26-,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,113,114,115,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+3/t42-,43-,44?,53+,54-,55-,56-,57-,58+,65-,66-,67+,68-,81+/s2
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n/an/an/a 52n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM15138
PNG
(5-indazolyl pyridine 11g | 5-{5-[(2S)-2-amino-3-ph...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1
Show InChI InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1
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n/an/an/a 56n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a 72n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 26: 127-32 (2008)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27243
PNG
(6-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C34H58N16O8/c35-27-23-29(46-17-45-27)50(18-47-23)32-25(54)24(53)26(58-32)31(57)42-14-6-1-3-11-21(51)41-13-5-2-4-12-22(52)48-20(10-8-16-44-34(39)40)30(56)49-19(28(36)55)9-7-15-43-33(37)38/h17-20,24-26,32,53-54H,1-16H2,(H2,36,55)(H,41,51)(H,42,57)(H,48,52)(H,49,56)(H2,35,45,46)(H4,37,38,43)(H4,39,40,44)/t19-,20-,24+,25-,26+,32-/m1/s1
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n/an/an/a 83n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM224008
PNG
(ARC-3429)
Show SMILES CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCC[NH3+])C(N)=O
Show InChI InChI=1/C60H101IN24O18/c1-28(63)49(93)80-34(15-11-23-73-59(67)68)52(96)81-33(14-7-10-21-71-40(89)25-37(58(101)102)78-39(88)17-5-4-9-22-72-56(100)45-43(90)44(91)57(103-45)85-26-31(61)41-46(65)75-27-76-48(41)85)51(95)82-35(16-12-24-74-60(69)70)53(97)83-36(18-19-38(64)87)54(98)84-42(30(3)86)55(99)77-29(2)50(94)79-32(47(66)92)13-6-8-20-62/h26-30,32-37,42-45,57,86,90-91H,4-25,62-63H2,1-3H3,(H2,64,87)(H2,66,92)(H,71,89)(H,72,100)(H,77,99)(H,78,88)(H,79,94)(H,80,93)(H,81,96)(H,82,95)(H,83,97)(H,84,98)(H,101,102)(H2,65,75,76)(H4,67,68,73)(H4,69,70,74)/p+3/t28-,29-,30?,32+,33-,34-,35-,36-,37+,42-,43-,44+,45-,57+/s2
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n/an/an/a 94n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27245
PNG
(8-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C36H62N16O8/c37-29-25-31(48-19-47-29)52(20-49-25)34-27(56)26(55)28(60-34)33(59)44-16-8-4-6-13-23(53)43-15-7-3-1-2-5-14-24(54)50-22(12-10-18-46-36(41)42)32(58)51-21(30(38)57)11-9-17-45-35(39)40/h19-22,26-28,34,55-56H,1-18H2,(H2,38,57)(H,43,53)(H,44,59)(H,50,54)(H,51,58)(H2,37,47,48)(H4,39,40,45)(H4,41,42,46)/t21-,22-,26+,27-,28+,34-/m1/s1
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n/an/an/a 95.4n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/an/a 220n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27244
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCNC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C32H54N16O8/c33-25-21-27(44-15-43-25)48(16-45-21)30-23(52)22(51)24(56-30)29(55)40-11-3-1-2-9-19(49)39-12-6-10-20(50)46-18(8-5-14-42-32(37)38)28(54)47-17(26(34)53)7-4-13-41-31(35)36/h15-18,22-24,30,51-52H,1-14H2,(H2,34,53)(H,39,49)(H,40,55)(H,46,50)(H,47,54)(H2,33,43,44)(H4,35,36,41)(H4,37,38,42)/t17-,18-,22+,23-,24+,30-/m1/s1
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n/an/an/a 247n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27224
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C22H35N11O6/c23-17-13-19(30-9-29-17)33(10-31-13)21-15(36)14(35)16(39-21)20(38)27-7-3-1-2-6-12(34)32-11(18(24)37)5-4-8-28-22(25)26/h9-11,14-16,21,35-36H,1-8H2,(H2,24,37)(H,27,38)(H,32,34)(H2,23,29,30)(H4,25,26,28)/t11-,14+,15-,16+,21-/m1/s1
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n/an/an/a 249n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27222
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C28H47N15O7/c29-21-17-23(39-12-38-21)43(13-40-17)26-19(46)18(45)20(50-26)25(49)35-9-3-1-2-8-16(44)41-15(7-5-11-37-28(33)34)24(48)42-14(22(30)47)6-4-10-36-27(31)32/h12-15,18-20,26,45-46H,1-11H2,(H2,30,47)(H,35,49)(H,41,44)(H,42,48)(H2,29,38,39)(H4,31,32,36)(H4,33,34,37)/t14-,15-,18+,19-,20+,26-/m1/s1
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n/an/an/a 319n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50128285
PNG
(3-(1-Methyl-1H-indol-3-yl)-4-[1-(1-pyridin-2-ylmet...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
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n/an/an/a 330n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27233
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C22H35N9O6/c23-8-4-3-6-12(19(25)35)30-13(32)7-2-1-5-9-26-21(36)17-15(33)16(34)22(37-17)31-11-29-14-18(24)27-10-28-20(14)31/h10-12,15-17,22,33-34H,1-9,23H2,(H2,25,35)(H,26,36)(H,30,32)(H2,24,27,28)/t12-,15+,16-,17+,22-/m1/s1
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n/an/an/a 443n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27247
PNG
((2S)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
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 594n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM60665
PNG
(BDBM50249542 | US9145414, R406 | US9212178, R406)
Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
Show InChI InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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n/an/an/a 600n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM31094
PNG
(PKC-412 | cid_24202429)
Show SMILES CO[C@H]1[C@H](C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m0/s1
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n/an/an/a 720n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a 720n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27236
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NCCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H32N8O5/c21-7-3-5-8-23-12(29)6-2-1-4-9-24-19(32)16-14(30)15(31)20(33-16)28-11-27-13-17(22)25-10-26-18(13)28/h10-11,14-16,20,30-31H,1-9,21H2,(H,23,29)(H,24,32)(H2,22,25,26)/t14-,15+,16-,20+/m0/s1
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n/an/an/a 1.64E+3n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM13531
PNG
(4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridy...)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM13531
PNG
(4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridy...)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 26: 127-32 (2008)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27240
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(=O)[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C32H36N8O7/c33-28-23-30(37-16-36-28)40(17-38-23)32-26(44)25(43)27(47-32)31(46)35-14-6-2-5-9-22(41)39-21(29(34)45)15-18-10-12-20(13-11-18)24(42)19-7-3-1-4-8-19/h1,3-4,7-8,10-13,16-17,21,25-27,32,43-44H,2,5-6,9,14-15H2,(H2,34,45)(H,35,46)(H,39,41)(H2,33,36,37)/t21-,25+,26-,27+,32-/m1/s1
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n/an/an/a 1.96E+3n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27223
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H23N7O5/c17-8(24)4-2-1-3-5-19-15(27)12-10(25)11(26)16(28-12)23-7-22-9-13(18)20-6-21-14(9)23/h6-7,10-12,16,25-26H,1-5H2,(H2,17,24)(H,19,27)(H2,18,20,21)/t10-,11+,12-,16+/m0/s1
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n/an/an/a 2.18E+3n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM31085
PNG
(1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom...)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)
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n/an/an/a 3.70E+3n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM31085
PNG
(1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom...)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)
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n/an/an/a 3.70E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM31085
PNG
(1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom...)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)
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n/an/an/a 3.70E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 26: 127-32 (2008)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM36409
PNG
(2-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin...)
Show SMILES CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12
Show InChI InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
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n/an/an/a 3.70E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50242742
PNG
(5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/an/a 4.00E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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n/an/an/a 5.40E+3n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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n/an/an/a 5.40E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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PubMed
n/an/an/a 5.40E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 26: 127-32 (2008)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27235
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C19H30N8O5/c20-6-4-8-22-11(28)5-2-1-3-7-23-18(31)15-13(29)14(30)19(32-15)27-10-26-12-16(21)24-9-25-17(12)27/h9-10,13-15,19,29-30H,1-8,20H2,(H,22,28)(H,23,31)(H2,21,24,25)/t13-,14+,15-,19+/m0/s1
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PubMed
n/an/an/a 6.05E+3n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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PCBioAssay
n/an/an/a 6.90E+3n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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PubMed
n/an/an/a 6.90E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 26: 127-32 (2008)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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PubMed
n/an/an/a 6.90E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PKAC-alpha kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27234
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NCCNC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H28N8O5/c19-5-7-21-10(27)4-2-1-3-6-22-17(30)14-12(28)13(29)18(31-14)26-9-25-11-15(20)23-8-24-16(11)26/h8-9,12-14,18,28-29H,1-7,19H2,(H,21,27)(H,22,30)(H2,20,23,24)/t12-,13+,14-,18+/m0/s1
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PubMed
n/an/an/a 8.23E+3n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)

More data for this
Ligand-Target Pair
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