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Compile Data Set for Download or QSAR

Found 818 hits from CSAR   
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
MAP kinase ERK2


(Homo sapiens (human))
BDBM92089
PNG
(erk000517)
Show SMILES Cc1cnc(Nc2ccccn2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C23H22N6O2/c1-15-12-26-23(28-20-9-5-6-10-24-20)29-21(15)17-11-18(25-13-17)22(31)27-19(14-30)16-7-3-2-4-8-16/h2-13,19,25,30H,14H2,1H3,(H,27,31)(H,24,26,28,29)/t19-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92083
PNG
(erk000510)
Show SMILES C[C@H]1C[C@H]1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C22H25N5O2/c1-13-8-17(13)26-22-24-10-14(2)20(27-22)16-9-18(23-11-16)21(29)25-19(12-28)15-6-4-3-5-7-15/h3-7,9-11,13,17,19,23,28H,8,12H2,1-2H3,(H,25,29)(H,24,26,27)/t13-,17+,19+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM92292
PNG
(uPa_17)
Show SMILES COC(=O)Nc1cc(cc2ccc(cc12)C(N)=N)C(=O)Nc1ccc(CN)cc1
Show InChI InChI=1S/C21H21N5O3/c1-29-21(28)26-18-10-15(8-13-4-5-14(19(23)24)9-17(13)18)20(27)25-16-6-2-12(11-22)3-7-16/h2-10H,11,22H2,1H3,(H3,23,24)(H,25,27)(H,26,28)
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0.900 -12.3n/an/an/an/an/a7.425



CSAR



Assay Description
Abbott uPA__Urokinase Human - Ki(uM)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92045
PNG
(erk000460)
Show SMILES Cc1cnc(NC2(CO)CC2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C22H25N5O3/c1-14-10-24-21(27-22(13-29)7-8-22)26-19(14)16-9-17(23-11-16)20(30)25-18(12-28)15-5-3-2-4-6-15/h2-6,9-11,18,23,28-29H,7-8,12-13H2,1H3,(H,25,30)(H,24,26,27)/t18-/m1/s1
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92269
PNG
(CS259)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1
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1 -12.3n/an/an/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92267
PNG
(CS257)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1
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1 -12.3n/an/an/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase ERK2


(Homo sapiens (human))
BDBM92109
PNG
(erk000541)
Show SMILES Cc1cnc(Nc2cccc(CO)c2C)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C26H27N5O3/c1-16-12-28-26(30-21-10-6-9-19(14-32)17(21)2)31-24(16)20-11-22(27-13-20)25(34)29-23(15-33)18-7-4-3-5-8-18/h3-13,23,27,32-33H,14-15H2,1-2H3,(H,29,34)(H,28,30,31)/t23-/m1/s1
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92039
PNG
(erk000445)
Show SMILES Cc1cnc(N[C@H](CO)c2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C26H27N5O3/c1-17-13-28-26(30-23(16-33)19-10-6-3-7-11-19)31-24(17)20-12-21(27-14-20)25(34)29-22(15-32)18-8-4-2-5-9-18/h2-14,22-23,27,32-33H,15-16H2,1H3,(H,29,34)(H,28,30,31)/t22-,23-/m1/s1
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92268
PNG
(CS258)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(=O)NO
Show InChI InChI=1S/C17H17BrN2O4/c1-10(21)15(17(23)20-24)19-16(22)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-10,15,21,24H,1H3,(H,19,22)(H,20,23)/t10-,15+/m1/s1
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1 -12.3n/an/an/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM35649
PNG
(erk000537 | pyrimidylpyrrole, 10b)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(F)c1
Show InChI InChI=1S/C24H22FN5O2/c1-15-12-27-24(28-19-8-3-2-4-9-19)30-22(15)17-11-20(26-13-17)23(32)29-21(14-31)16-6-5-7-18(25)10-16/h2-13,21,26,31H,14H2,1H3,(H,29,32)(H,27,28,30)/t21-/m1/s1
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92141
PNG
(erk000587)
Show SMILES Cc1cnc(NN2CCCCC2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C23H28N6O2/c1-16-13-25-23(28-29-10-6-3-7-11-29)27-21(16)18-12-19(24-14-18)22(31)26-20(15-30)17-8-4-2-5-9-17/h2,4-5,8-9,12-14,20,24,30H,3,6-7,10-11,15H2,1H3,(H,26,31)(H,25,27,28)/t20-/m1/s1
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92156
PNG
(erk000607)
Show SMILES CC(C)[C@@H](C)Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C23H28ClN5O2/c1-13(2)15(4)27-23-26-10-14(3)21(29-23)17-9-19(25-11-17)22(31)28-20(12-30)16-6-5-7-18(24)8-16/h5-11,13,15,20,25,30H,12H2,1-4H3,(H,28,31)(H,26,27,29)/t15-,20-/m1/s1
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM35654
PNG
(erk000526 | pyrimidylpyrrole, 11b)
Show SMILES Cc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1C
Show InChI InChI=1S/C26H26ClN5O2/c1-15-6-4-9-21(17(15)3)31-26-29-12-16(2)24(32-26)19-11-22(28-13-19)25(34)30-23(14-33)18-7-5-8-20(27)10-18/h4-13,23,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t23-/m1/s1
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92094
PNG
(erk000522)
Show SMILES CC(C)Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(C)c1
Show InChI InChI=1S/C22H27N5O2/c1-13(2)25-22-24-10-15(4)20(27-22)17-9-18(23-11-17)21(29)26-19(12-28)16-7-5-6-14(3)8-16/h5-11,13,19,23,28H,12H2,1-4H3,(H,26,29)(H,24,25,27)/t19-/m1/s1
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91906
PNG
(Chk1_40)
Show SMILES OC1CCCN(C1)c1ccc(Br)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase ERK2


(Homo sapiens (human))
BDBM92031
PNG
(erk000435)
Show SMILES Cc1ccc(cc1F)[C@@H](CO)NC(=O)c1cc(c[nH]1)-c1nc(Nc2ccccc2)ncc1C
Show InChI InChI=1S/C25H24FN5O2/c1-15-8-9-17(10-20(15)26)22(14-32)30-24(33)21-11-18(13-27-21)23-16(2)12-28-25(31-23)29-19-6-4-3-5-7-19/h3-13,22,27,32H,14H2,1-2H3,(H,30,33)(H,28,29,31)/t22-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92033
PNG
(erk000438)
Show SMILES Cc1cnc(Nc2cccc(c2)C(F)(F)F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C25H22F3N5O2/c1-15-12-30-24(31-19-9-5-8-18(11-19)25(26,27)28)33-22(15)17-10-20(29-13-17)23(35)32-21(14-34)16-6-3-2-4-7-16/h2-13,21,29,34H,14H2,1H3,(H,32,35)(H,30,31,33)/t21-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92240
PNG
(erk000709)
Show SMILES CC[C@@H](CO)Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N(C)[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C23H28ClN5O3/c1-4-18(12-30)27-23-26-10-14(2)21(28-23)16-9-19(25-11-16)22(32)29(3)20(13-31)15-6-5-7-17(24)8-15/h5-11,18,20,25,30-31H,4,12-13H2,1-3H3,(H,26,27,28)/t18-,20+/m0/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92166
PNG
(erk000619)
Show SMILES Cc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)n1
Show InChI InChI=1S/C24H23ClN6O2/c1-14-11-27-24(30-21-8-3-5-15(2)28-21)31-22(14)17-10-19(26-12-17)23(33)29-20(13-32)16-6-4-7-18(25)9-16/h3-12,20,26,32H,13H2,1-2H3,(H,29,33)(H,27,28,30,31)/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92188
PNG
(erk000644)
Show SMILES Cc1cnc(NC2CCCC2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C23H26ClN5O2/c1-14-11-26-23(27-18-7-2-3-8-18)29-21(14)16-10-19(25-12-16)22(31)28-20(13-30)15-5-4-6-17(24)9-15/h4-6,9-12,18,20,25,30H,2-3,7-8,13H2,1H3,(H,28,31)(H,26,27,29)/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92106
PNG
(erk000538)
Show SMILES Cc1cnc(Nc2cccc(F)c2C)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C25H24FN5O2/c1-15-12-28-25(30-20-10-6-9-19(26)16(20)2)31-23(15)18-11-21(27-13-18)24(33)29-22(14-32)17-7-4-3-5-8-17/h3-13,22,27,32H,14H2,1-2H3,(H,29,33)(H,28,30,31)/t22-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92067
PNG
(erk000492)
Show SMILES Cc1cnc(NC2CC2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H22F3N5O2/c1-12-9-27-21(28-16-5-6-16)30-19(12)14-8-17(26-10-14)20(32)29-18(11-31)13-3-2-4-15(7-13)22(23,24)25/h2-4,7-10,16,18,26,31H,5-6,11H2,1H3,(H,29,32)(H,27,28,30)/t18-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92095
PNG
(erk000523)
Show SMILES CC(C)CNc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(C)c1
Show InChI InChI=1S/C23H29N5O2/c1-14(2)10-25-23-26-11-16(4)21(28-23)18-9-19(24-12-18)22(30)27-20(13-29)17-7-5-6-15(3)8-17/h5-9,11-12,14,20,24,29H,10,13H2,1-4H3,(H,27,30)(H,25,26,28)/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92088
PNG
(erk000516)
Show SMILES Cc1cnc(NC2CCCC2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C23H27N5O2/c1-15-12-25-23(26-18-9-5-6-10-18)28-21(15)17-11-19(24-13-17)22(30)27-20(14-29)16-7-3-2-4-8-16/h2-4,7-8,11-13,18,20,24,29H,5-6,9-10,14H2,1H3,(H,27,30)(H,25,26,28)/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92041
PNG
(erk000447)
Show SMILES Cc1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C25H22F3N5O3/c1-15-12-30-24(31-18-7-9-19(10-8-18)36-25(26,27)28)33-22(15)17-11-20(29-13-17)23(35)32-21(14-34)16-5-3-2-4-6-16/h2-13,21,29,34H,14H2,1H3,(H,32,35)(H,30,31,33)/t21-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92036
PNG
(erk000441)
Show SMILES Cc1ccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2ccccc2)cc1C
Show InChI InChI=1S/C26H27N5O2/c1-16-9-10-21(11-17(16)2)29-26-28-13-18(3)24(31-26)20-12-22(27-14-20)25(33)30-23(15-32)19-7-5-4-6-8-19/h4-14,23,27,32H,15H2,1-3H3,(H,30,33)(H,28,29,31)/t23-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92199
PNG
(erk000658)
Show SMILES Cc1cnc(Nc2ccc(F)cc2F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H21F2N5O2/c1-14-11-28-24(30-19-8-7-17(25)10-18(19)26)31-22(14)16-9-20(27-12-16)23(33)29-21(13-32)15-5-3-2-4-6-15/h2-12,21,27,32H,13H2,1H3,(H,29,33)(H,28,30,31)/t21-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92165
PNG
(erk000616)
Show SMILES COc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2ccccc2)c1OC
Show InChI InChI=1S/C26H27N5O4/c1-16-13-28-26(30-19-10-7-11-22(34-2)24(19)35-3)31-23(16)18-12-20(27-14-18)25(33)29-21(15-32)17-8-5-4-6-9-17/h4-14,21,27,32H,15H2,1-3H3,(H,29,33)(H,28,30,31)/t21-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92080
PNG
(erk000507)
Show SMILES CC[C@@H](CO)Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C22H26ClN5O3/c1-3-17(11-29)26-22-25-9-13(2)20(28-22)15-8-18(24-10-15)21(31)27-19(12-30)14-5-4-6-16(23)7-14/h4-10,17,19,24,29-30H,3,11-12H2,1-2H3,(H,27,31)(H,25,26,28)/t17-,19+/m0/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase ERK2


(Homo sapiens (human))
BDBM92210
PNG
(erk000671)
Show SMILES OC[C@@H](NC(=O)c1cc(c[nH]1)-c1ncnc(Nc2ccccc2)n1)c1cccc(Cl)c1
Show InChI InChI=1S/C22H19ClN6O2/c23-16-6-4-5-14(9-16)19(12-30)28-21(31)18-10-15(11-24-18)20-25-13-26-22(29-20)27-17-7-2-1-3-8-17/h1-11,13,19,24,30H,12H2,(H,28,31)(H,25,26,27,29)/t19-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92103
PNG
(erk000534)
Show SMILES Cc1cnc(NC2CCCCC2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H29N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2,4-5,8-9,12-14,19,21,25,30H,3,6-7,10-11,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92122
PNG
(erk000558)
Show SMILES Cc1cnc(NN2CCOCC2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C22H25ClN6O3/c1-14-11-25-22(28-29-5-7-32-8-6-29)27-20(14)16-10-18(24-12-16)21(31)26-19(13-30)15-3-2-4-17(23)9-15/h2-4,9-12,19,24,30H,5-8,13H2,1H3,(H,26,31)(H,25,27,28)/t19-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92140
PNG
(erk000586)
Show SMILES Cc1ccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(C)c2)cc1
Show InChI InChI=1S/C26H27N5O2/c1-16-7-9-21(10-8-16)29-26-28-13-18(3)24(31-26)20-12-22(27-14-20)25(33)30-23(15-32)19-6-4-5-17(2)11-19/h4-14,23,27,32H,15H2,1-3H3,(H,30,33)(H,28,29,31)/t23-/m1/s1
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2n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92120
PNG
(erk000556)
Show SMILES Cc1cnc(Nc2cccc3CCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C27H27N5O2/c1-17-14-29-27(31-22-12-6-10-18-9-5-11-21(18)22)32-25(17)20-13-23(28-15-20)26(34)30-24(16-33)19-7-3-2-4-8-19/h2-4,6-8,10,12-15,24,28,33H,5,9,11,16H2,1H3,(H,30,34)(H,29,31,32)/t24-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92129
PNG
(erk000565)
Show SMILES Cc1cnc(Nc2cccc(c2)[N+]([O-])=O)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H22N6O4/c1-15-12-26-24(27-18-8-5-9-19(11-18)30(33)34)29-22(15)17-10-20(25-13-17)23(32)28-21(14-31)16-6-3-2-4-7-16/h2-13,21,25,31H,14H2,1H3,(H,28,32)(H,26,27,29)/t21-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM91974
PNG
(erk000041)
Show SMILES CCNc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C20H23N5O2/c1-3-21-20-23-10-13(2)18(25-20)15-9-16(22-11-15)19(27)24-17(12-26)14-7-5-4-6-8-14/h4-11,17,22,26H,3,12H2,1-2H3,(H,24,27)(H,21,23,25)/t17-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92037
PNG
(erk000442)
Show SMILES Cc1cnc(Nc2ccc(OCc3ccccc3)cc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C31H29N5O3/c1-21-17-33-31(34-25-12-14-26(15-13-25)39-20-22-8-4-2-5-9-22)36-29(21)24-16-27(32-18-24)30(38)35-28(19-37)23-10-6-3-7-11-23/h2-18,28,32,37H,19-20H2,1H3,(H,35,38)(H,33,34,36)/t28-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92229
PNG
(erk000697)
Show SMILES CC[C@@H](CO)Nc1ncc(F)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C21H23ClFN5O3/c1-2-15(10-29)26-21-25-9-16(23)19(28-21)13-7-17(24-8-13)20(31)27-18(11-30)12-4-3-5-14(22)6-12/h3-9,15,18,24,29-30H,2,10-11H2,1H3,(H,27,31)(H,25,26,28)/t15-,18+/m0/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92042
PNG
(erk000448)
Show SMILES CC(C)CNc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C22H27N5O2/c1-14(2)10-24-22-25-11-15(3)20(27-22)17-9-18(23-12-17)21(29)26-19(13-28)16-7-5-4-6-8-16/h4-9,11-12,14,19,23,28H,10,13H2,1-3H3,(H,26,29)(H,24,25,27)/t19-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM35665
PNG
(erk000617 | pyrimidylpyrrole, 11m)
Show SMILES COc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1OC
Show InChI InChI=1S/C26H26ClN5O4/c1-15-12-29-26(31-19-8-5-9-22(35-2)24(19)36-3)32-23(15)17-11-20(28-13-17)25(34)30-21(14-33)16-6-4-7-18(27)10-16/h4-13,21,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92202
PNG
(erk000661)
Show SMILES Cc1cnc(NNS(C)(=O)=O)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C19H21ClN6O4S/c1-11-8-22-19(25-26-31(2,29)30)24-17(11)13-7-15(21-9-13)18(28)23-16(10-27)12-4-3-5-14(20)6-12/h3-9,16,21,26-27H,10H2,1-2H3,(H,23,28)(H,22,24,25)/t16-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92195
PNG
(erk000653)
Show SMILES Cc1ccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2ccccc2)c(C)c1
Show InChI InChI=1S/C26H27N5O2/c1-16-9-10-21(17(2)11-16)30-26-28-13-18(3)24(31-26)20-12-22(27-14-20)25(33)29-23(15-32)19-7-5-4-6-8-19/h4-14,23,27,32H,15H2,1-3H3,(H,29,33)(H,28,30,31)/t23-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92127
PNG
(erk000563)
Show SMILES Cc1ccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2ccccc2)cc1Br
Show InChI InChI=1S/C25H24BrN5O2/c1-15-8-9-19(11-20(15)26)29-25-28-12-16(2)23(31-25)18-10-21(27-13-18)24(33)30-22(14-32)17-6-4-3-5-7-17/h3-13,22,27,32H,14H2,1-2H3,(H,30,33)(H,28,29,31)/t22-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92123
PNG
(erk000559)
Show SMILES Cc1cnc(Nc2cc(Cl)cc(Cl)c2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H21Cl2N5O2/c1-14-11-28-24(29-19-9-17(25)8-18(26)10-19)31-22(14)16-7-20(27-12-16)23(33)30-21(13-32)15-5-3-2-4-6-15/h2-12,21,27,32H,13H2,1H3,(H,30,33)(H,28,29,31)/t21-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92208
PNG
(erk000668)
Show SMILES Cc1cc(N)ccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C25H25ClN6O2/c1-14-8-19(27)6-7-20(14)31-25-29-11-15(2)23(32-25)17-10-21(28-12-17)24(34)30-22(13-33)16-4-3-5-18(26)9-16/h3-12,22,28,33H,13,27H2,1-2H3,(H,30,34)(H,29,31,32)/t22-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92130
PNG
(erk000566)
Show SMILES Cc1cc(C)cc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2ccccc2)c1
Show InChI InChI=1S/C26H27N5O2/c1-16-9-17(2)11-21(10-16)29-26-28-13-18(3)24(31-26)20-12-22(27-14-20)25(33)30-23(15-32)19-7-5-4-6-8-19/h4-14,23,27,32H,15H2,1-3H3,(H,30,33)(H,28,29,31)/t23-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92148
PNG
(erk000599)
Show SMILES CCONc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(C)c1
Show InChI InChI=1S/C21H25N5O3/c1-4-29-26-21-23-10-14(3)19(25-21)16-9-17(22-11-16)20(28)24-18(12-27)15-7-5-6-13(2)8-15/h5-11,18,22,27H,4,12H2,1-3H3,(H,24,28)(H,23,25,26)/t18-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM35644
PNG
(erk000524 | pyrimidylpyrrole, 9c)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C26H27N5O2/c1-3-18-9-7-8-12-21(18)30-26-28-14-17(2)24(31-26)20-13-22(27-15-20)25(33)29-23(16-32)19-10-5-4-6-11-19/h4-15,23,27,32H,3,16H2,1-2H3,(H,29,33)(H,28,30,31)/t23-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92236
PNG
(erk000704)
Show SMILES Cc1cnc(N[C@H]2CCOC2)nc1-c1cc(C(=O)N[C@H](CO)c2ccccc2)n(C)c1
Show InChI InChI=1S/C23H27N5O3/c1-15-11-24-23(25-18-8-9-31-14-18)27-21(15)17-10-20(28(2)12-17)22(30)26-19(13-29)16-6-4-3-5-7-16/h3-7,10-12,18-19,29H,8-9,13-14H2,1-2H3,(H,26,30)(H,24,25,27)/t18-,19+/m0/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
MAP kinase ERK2


(Homo sapiens (human))
BDBM92096
PNG
(erk000525)
Show SMILES CC(C)CNc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C22H26ClN5O2/c1-13(2)9-25-22-26-10-14(3)20(28-22)16-8-18(24-11-16)21(30)27-19(12-29)15-5-4-6-17(23)7-15/h4-8,10-11,13,19,24,29H,9,12H2,1-3H3,(H,27,30)(H,25,26,28)/t19-/m1/s1
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3n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
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