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Compile Data Set for Download or QSAR

Found 501 hits with Last Name = 'cohen' and Initial = 'ms'   
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
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50232346
PNG
(CHEMBL4101890)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+
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n/an/a 0.600n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biot...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50232346
PNG
(CHEMBL4101890)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+
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n/an/a 0.600n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biot...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 1.40n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259863
PNG
(US9505766, 68)
Show SMILES CC(C)NS(=O)(=O)C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)\C#N
Show InChI InChI=1S/C22H26N6O3S/c1-14(2)27-32(30,31)17(12-23)11-18-19(16-7-5-15(3)6-8-16)20-21(24)25-13-26-22(20)28(18)9-4-10-29/h5-8,11,13-14,27,29H,4,9-10H2,1-3H3,(H2,24,25,26)/b17-11+
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n/an/a 2n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259840
PNG
(US9505766, 44)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)NC2CC2)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C23H24N6O2/c1-14-3-5-15(6-4-14)19-18(11-16(12-24)23(31)28-17-7-8-17)29(9-2-10-30)22-20(19)21(25)26-13-27-22/h3-6,11,13,17,30H,2,7-10H2,1H3,(H,28,31)(H2,25,26,27)/b16-11+
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n/an/a 2.40n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259876
PNG
(US9505766, 81)
Show SMILES COc1cc(cc(OC)c1OC)-c1n[nH]c2ccc(\C=C(/C#N)C(=O)NC(C)(C)CO)cc12
Show InChI InChI=1S/C24H26N4O5/c1-24(2,13-29)26-23(30)16(12-25)8-14-6-7-18-17(9-14)21(28-27-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-11,29H,13H2,1-5H3,(H,26,30)(H,27,28)/b16-8+
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n/an/a 3n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259807
PNG
(US9505766, CN-NH2 (6))
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(N)=O)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C20H20N6O2/c1-12-3-5-13(6-4-12)16-15(9-14(10-21)19(23)28)26(7-2-8-27)20-17(16)18(22)24-11-25-20/h3-6,9,11,27H,2,7-8H2,1H3,(H2,23,28)(H2,22,24,25)/b14-9+
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n/an/a 3n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 3.20n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 3.20n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged PARP1 autophosphorylation at ADP-ribosyltransferase domain by LC-MS/MS method

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259861
PNG
(US9505766, 66)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)NC(C)(CO)CO)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C24H28N6O4/c1-15-4-6-16(7-5-15)19-18(10-17(11-25)23(34)29-24(2,12-32)13-33)30(8-3-9-31)22-20(19)21(26)27-14-28-22/h4-7,10,14,31-33H,3,8-9,12-13H2,1-2H3,(H,29,34)(H2,26,27,28)/b17-10+
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n/an/a 3.60n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259839
PNG
(US9505766, 43)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)NC(C)(C)CO)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C24H28N6O3/c1-15-5-7-16(8-6-15)19-18(11-17(12-25)23(33)29-24(2,3)13-32)30(9-4-10-31)22-20(19)21(26)27-14-28-22/h5-8,11,14,31-32H,4,9-10,13H2,1-3H3,(H,29,33)(H2,26,27,28)/b17-11+
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n/an/a 3.80n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m0/s1
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Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m0/s1
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Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM50403059
PNG
(CHEMBL2216829 | US9505766, 64)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)NC(C)(C)C)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C24H28N6O2/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(32)29-24(2,3)4)30(10-5-11-31)22-20(19)21(26)27-14-28-22/h6-9,12,14,31H,5,10-11H2,1-4H3,(H,29,32)(H2,26,27,28)/b17-12+
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n/an/a 4.5n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259844
PNG
(US9505766, 48)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)N2CCC2)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C23H24N6O2/c1-15-4-6-16(7-5-15)19-18(12-17(13-24)23(31)28-8-2-9-28)29(10-3-11-30)22-20(19)21(25)26-14-27-22/h4-7,12,14,30H,2-3,8-11H2,1H3,(H2,25,26,27)/b17-12+
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n/an/a 4.70n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259870
PNG
(US9505766, 75)
Show SMILES CN(C)NC(=O)C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)\C#N
Show InChI InChI=1S/C22H25N7O2/c1-14-5-7-15(8-6-14)18-17(11-16(12-23)22(31)27-28(2)3)29(9-4-10-30)21-19(18)20(24)25-13-26-21/h5-8,11,13,30H,4,9-10H2,1-3H3,(H,27,31)(H2,24,25,26)/b16-11+
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n/an/a 4.80n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259808
PNG
(US9505766, 74 | US9505766, CN-NHiPr (7))
Show SMILES CC(C)NC(=O)C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)\C#N
Show InChI InChI=1S/C23H26N6O2/c1-14(2)28-23(31)17(12-24)11-18-19(16-7-5-15(3)6-8-16)20-21(25)26-13-27-22(20)29(18)9-4-10-30/h5-8,11,13-14,30H,4,9-10H2,1-3H3,(H,28,31)(H2,25,26,27)/b17-11+
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n/an/a 5n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 5.20n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biot...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 5.25n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biot...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259845
PNG
(US9505766, 49)
Show SMILES CN(C)C(=O)C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)\C#N
Show InChI InChI=1S/C22H24N6O2/c1-14-5-7-15(8-6-14)18-17(11-16(12-23)22(30)27(2)3)28(9-4-10-29)21-19(18)20(24)25-13-26-21/h5-8,11,13,29H,4,9-10H2,1-3H3,(H2,24,25,26)/b16-11+
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n/an/a 6.5n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259806
PNG
(US9505766, CN-OtBu (5))
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)OC(C)(C)C)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C24H27N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,12,14,30H,5,10-11H2,1-4H3,(H2,26,27,28)/b17-12+
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n/an/a 7n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 10n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged PARP1 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins foll...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259858
PNG
(US9505766, 62)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)N2CCOCC2)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C24H26N6O3/c1-16-3-5-17(6-4-16)20-19(13-18(14-25)24(32)29-8-11-33-12-9-29)30(7-2-10-31)23-21(20)22(26)27-15-28-23/h3-6,13,15,31H,2,7-12H2,1H3,(H2,26,27,28)/b18-13+
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n/an/a 10.5n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 11n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 12n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 12n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259872
PNG
(US9505766, 77)
Show SMILES CONC(=O)C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)\C#N
Show InChI InChI=1S/C21H22N6O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(29)26-30-2)27(8-3-9-28)20-18(17)19(23)24-12-25-20/h4-7,10,12,28H,3,8-9H2,1-2H3,(H,26,29)(H2,23,24,25)/b15-10+
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n/an/a 12.6n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259805
PNG
(US9505766, CN-OMe (4))
Show SMILES COC(=O)C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)\C#N
Show InChI InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h4-7,10,12,27H,3,8-9H2,1-2H3,(H2,23,24,25)/b15-10+
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n/an/a 13n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259846
PNG
(US9505766, 50)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)N2CC(O)C2)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C23H24N6O3/c1-14-3-5-15(6-4-14)19-18(9-16(10-24)23(32)28-11-17(31)12-28)29(7-2-8-30)22-20(19)21(25)26-13-27-22/h3-6,9,13,17,30-31H,2,7-8,11-12H2,1H3,(H2,25,26,27)/b16-9+
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n/an/a 13.2n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259837
PNG
(US9505766, 41)
Show SMILES CNC(=O)C(=C\c1ccc2[nH]nc(-c3cc(OC)c(OC)c(OC)c3)c2c1)\C#N
Show InChI InChI=1S/C21H20N4O4/c1-23-21(26)14(11-22)7-12-5-6-16-15(8-12)19(25-24-16)13-9-17(27-2)20(29-4)18(10-13)28-3/h5-10H,1-4H3,(H,23,26)(H,24,25)/b14-7+
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n/an/a 14n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259836
PNG
(US9505766, 40)
Show SMILES COc1cc(cc(OC)c1OC)-c1n[nH]c2ccc(\C=C(/C#N)C(N)=O)cc12
Show InChI InChI=1S/C20H18N4O4/c1-26-16-8-12(9-17(27-2)19(16)28-3)18-14-7-11(4-5-15(14)23-24-18)6-13(10-21)20(22)25/h4-9H,1-3H3,(H2,22,25)(H,23,24)/b13-6+
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n/an/a 14n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259862
PNG
(US9505766, 67)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)n2cncn2)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C21H20N8O/c1-14-3-5-15(6-4-14)18-17(9-16(10-22)29-13-24-11-27-29)28(7-2-8-30)21-19(18)20(23)25-12-26-21/h3-6,9,11-13,30H,2,7-8H2,1H3,(H2,23,25,26)/b16-9+
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n/an/a 14.8n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 15n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged RSK2 C-terminal domian expressed in Escherichia coli after 30 mins

Nat Chem Biol 3: 156-60 (2007)


Article DOI: 10.1038/nchembio859
BindingDB Entry DOI: 10.7270/Q22B8Z60
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259867
PNG
(US9505766, 72)
Show SMILES CN(CCO)C(=O)C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)\C#N
Show InChI InChI=1S/C23H26N6O3/c1-15-4-6-16(7-5-15)19-18(12-17(13-24)23(32)28(2)9-11-31)29(8-3-10-30)22-20(19)21(25)26-14-27-22/h4-7,12,14,30-31H,3,8-11H2,1-2H3,(H2,25,26,27)/b17-12+
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n/an/a 17n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 18.9n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50324685
PNG
(2-(3-(4-amino-6-(2-fluoroacetyl)-5-p-tolyl-7H-pyrr...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCNCC#N)c2ncnc(N)c12
Show InChI InChI=1S/C20H21FN6O/c1-13-3-5-14(6-4-13)16-17-19(23)25-12-26-20(17)27(18(16)15(28)11-21)10-2-8-24-9-7-22/h3-6,12,24H,2,8-11H2,1H3,(H2,23,25,26)
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n/an/a 20n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged RSK2 C-terminal domian expressed in Escherichia coli after 30 mins

Nat Chem Biol 3: 156-60 (2007)


Article DOI: 10.1038/nchembio859
BindingDB Entry DOI: 10.7270/Q22B8Z60
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259875
PNG
(US9505766, 80)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)n2ccnn2)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C21H20N8O/c1-14-3-5-15(6-4-14)18-17(11-16(12-22)29-9-7-26-27-29)28(8-2-10-30)21-19(18)20(23)24-13-25-21/h3-7,9,11,13,30H,2,8,10H2,1H3,(H2,23,24,25)/b16-11+
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n/an/a 20.9n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259842
PNG
(US9505766, 46)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)N2CCCC2)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C24H26N6O2/c1-16-5-7-17(8-6-16)20-19(13-18(14-25)24(32)29-9-2-3-10-29)30(11-4-12-31)23-21(20)22(26)27-15-28-23/h5-8,13,15,31H,2-4,9-12H2,1H3,(H2,26,27,28)/b18-13+
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n/an/a 23.2n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259841
PNG
(US9505766, 45)
Show SMILES CCN(CC)C(=O)C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)\C#N
Show InChI InChI=1S/C24H28N6O2/c1-4-29(5-2)24(32)18(14-25)13-19-20(17-9-7-16(3)8-10-17)21-22(26)27-15-28-23(21)30(19)11-6-12-31/h7-10,13,15,31H,4-6,11-12H2,1-3H3,(H2,26,27,28)/b18-13+
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n/an/a 24.3n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3 [399-740]


(Homo sapiens (Human))		BDBM259868
PNG
(US9505766, 73)
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)NC(C)(C)C(=O)OCC=C)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C27H30N6O4/c1-5-13-37-26(36)27(3,4)32-25(35)19(15-28)14-20-21(18-9-7-17(2)8-10-18)22-23(29)30-16-31-24(22)33(20)11-6-12-34/h5,7-10,14,16,34H,1,6,11-13H2,2-4H3,(H,32,35)(H2,29,30,31)/b19-14+
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n/an/a 26.1n/an/an/an/a8.022



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
RSK2 CTD and His6-ERK2 were expressed and purified as described (Cohen et al., Science, 308: 1318). The C436V mutant of RSK2 CTD was generated by Qui...

US Patent US9505766 (2016)


BindingDB Entry DOI: 10.7270/Q2639NPR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 27n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 28n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...

J Med Chem 60: 1262-1271 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00990
BindingDB Entry DOI: 10.7270/Q28054VV
More data for this
Ligand-Target Pair
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