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Compile Data Set for Download or QSAR

Found 1214 hits with Last Name = 'klinghofer' and Initial = 'v'   
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
Protein kinase B (Akt 1)


(Homo sapiens (Human))
BDBM15131
PNG
(5-indazolyl pyridine 3 | 5-{5-[(2S)-2-amino-3-(1H-...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
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0.160 -55.3n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The kinase assay uses His-Akt1 and a biotinylated peptide as substrate. The biotinylated peptides were immobilized on streptavidin-coated FLASH plat...


Bioorg Med Chem Lett 16: 3740-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.046
BindingDB Entry DOI: 10.7270/Q2ZP44C9
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50147093
PNG
(6-Carbamimidoyl-4-(pyrimidin-2-ylamino)-naphthalen...)
Show SMILES NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(ccc3c2)C(N)=N)cc1
Show InChI InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
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0.620n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Urokinase-type plasminogen activator (urokinase)


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/s0960-894x(04)00530-x
BindingDB Entry DOI: 10.7270/Q29K49PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300015
PNG
(2-(4-(Pyridin-3-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-4-1-5-16-17(15)23-19(22-16)13-8-6-12(7-9-13)14-3-2-10-21-11-14/h1-11H,(H2,20,24)(H,22,23)
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50300014
PNG
(2-(4-(Pyridin-4-yl)phenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-2-1-3-16-17(15)23-19(22-16)14-6-4-12(5-7-14)13-8-10-21-11-9-13/h1-11H,(H2,20,24)(H,22,23)
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315779
PNG
((S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benz...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@@H]1CCCN1
Show InChI InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50315783
PNG
(2-(4-Piperidin-4-ylphenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C19H20N4O/c20-18(24)15-2-1-3-16-17(15)23-19(22-16)14-6-4-12(5-7-14)13-8-10-21-11-9-13/h1-7,13,21H,8-11H2,(H2,20,24)(H,22,23)
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Protein kinase B (Akt 1)


(Homo sapiens (Human))
BDBM15136
PNG
(5-indazolyl pyridine 11e | 5-{5-[(2S)-2-amino-3-(2...)
Show SMILES COc1ccc2ccccc2c1C[C@H](N)COc1cncc(c1)-c1ccc2[nH]nc(C)c2c1
Show InChI InChI=1S/C27H26N4O2/c1-17-24-12-19(7-9-26(24)31-30-17)20-11-22(15-29-14-20)33-16-21(28)13-25-23-6-4-3-5-18(23)8-10-27(25)32-2/h3-12,14-15,21H,13,16,28H2,1-2H3,(H,30,31)/t21-/m0/s1
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1.10 -50.6n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The kinase assay uses His-Akt1 and a biotinylated peptide as substrate. The biotinylated peptides were immobilized on streptavidin-coated FLASH plat...


Bioorg Med Chem Lett 16: 3740-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.046
BindingDB Entry DOI: 10.7270/Q2ZP44C9
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50315779
PNG
((S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benz...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@@H]1CCCN1
Show InChI InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Protein kinase B (Akt 1)


(Homo sapiens (Human))
BDBM15067
PNG
((2S)-1-(1H-indol-3-yl)-3-(5-isoquinolin-6-ylpyridi...)
Show SMILES N[C@H](COc1cncc(c1)-c1ccc2cnccc2c1)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,22,29H,10,16,26H2/t22-/m0/s1
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2 -49.2n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The kinase assay uses His-Akt1 and a biotinylated peptide as substrate. The biotinylated peptides were immobilized on streptavidin-coated FLASH plat...


Bioorg Med Chem Lett 16: 3740-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.046
BindingDB Entry DOI: 10.7270/Q2ZP44C9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50402020
PNG
(CHEMBL2205426)
Show SMILES CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(cc3)-c3ccncc3)n2)c(=O)c1=O
Show InChI InChI=1S/C23H22N6O2/c1-23(2,3)29-19-18(20(30)21(19)31)27-17-10-13-25-22(28-17)26-16-6-4-14(5-7-16)15-8-11-24-12-9-15/h4-13,29H,1-3H3,(H2,25,26,27,28)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant PLK3 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP


Bioorg Med Chem Lett 22: 7615-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.009
BindingDB Entry DOI: 10.7270/Q2XK8GQ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315783
PNG
(2-(4-Piperidin-4-ylphenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C19H20N4O/c20-18(24)15-2-1-3-16-17(15)23-19(22-16)14-6-4-12(5-7-14)13-8-10-21-11-9-13/h1-7,13,21H,8-11H2,(H2,20,24)(H,22,23)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))
BDBM50402020
PNG
(CHEMBL2205426)
Show SMILES CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(cc3)-c3ccncc3)n2)c(=O)c1=O
Show InChI InChI=1S/C23H22N6O2/c1-23(2,3)29-19-18(20(30)21(19)31)27-17-10-13-25-22(28-17)26-16-6-4-14(5-7-16)15-8-11-24-12-9-15/h4-13,29H,1-3H3,(H2,25,26,27,28)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant PLK2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP


Bioorg Med Chem Lett 22: 7615-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.009
BindingDB Entry DOI: 10.7270/Q2XK8GQ3
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50147096
PNG
(6-Carbamimidoyl-4-(pyrimidin-2-ylamino)-naphthalen...)
Show SMILES NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Urokinase-type plasminogen activator (urokinase)


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/s0960-894x(04)00530-x
BindingDB Entry DOI: 10.7270/Q29K49PG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315790
PNG
(6-Fluoro-2-(4-pyrrolidin-2-ylphenyl)-1H-benzimidaz...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1)C1CCCN1
Show InChI InChI=1S/C18H17FN4O/c19-12-8-13(17(20)24)16-15(9-12)22-18(23-16)11-5-3-10(4-6-11)14-2-1-7-21-14/h3-6,8-9,14,21H,1-2,7H2,(H2,20,24)(H,22,23)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315792
PNG
(6-Fluoro-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1H-b...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1F)C1CCCN1
Show InChI InChI=1S/C18H16F2N4O/c19-10-7-12(17(21)25)16-15(8-10)23-18(24-16)11-4-3-9(6-13(11)20)14-2-1-5-22-14/h3-4,6-8,14,22H,1-2,5H2,(H2,21,25)(H,23,24)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315795
PNG
(6-Fluoro-2-(2-fluoro-4-piperidin-2-ylphenyl)-1H-be...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1F)C1CCCCN1
Show InChI InChI=1S/C19H18F2N4O/c20-11-8-13(18(22)26)17-16(9-11)24-19(25-17)12-5-4-10(7-14(12)21)15-3-1-2-6-23-15/h4-5,7-9,15,23H,1-3,6H2,(H2,22,26)(H,24,25)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300016
PNG
(2-(4-(Pyridin-2-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H14N4O/c20-18(24)14-4-3-6-16-17(14)23-19(22-16)13-9-7-12(8-10-13)15-5-1-2-11-21-15/h1-11H,(H2,20,24)(H,22,23)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300014
PNG
(2-(4-(Pyridin-4-yl)phenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-2-1-3-16-17(15)23-19(22-16)14-6-4-12(5-7-14)13-8-10-21-11-9-13/h1-11H,(H2,20,24)(H,22,23)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50300016
PNG
(2-(4-(Pyridin-2-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H14N4O/c20-18(24)14-4-3-6-16-17(14)23-19(22-16)13-9-7-12(8-10-13)15-5-1-2-11-21-15/h1-11H,(H2,20,24)(H,22,23)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50315780
PNG
(2-(4-Pyrrolidin-2-ylphenyl)-1H-benzimidazole-4-car...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCCN1
Show InChI InChI=1S/C18H18N4O/c19-17(23)13-3-1-4-15-16(13)22-18(21-15)12-8-6-11(7-9-12)14-5-2-10-20-14/h1,3-4,6-9,14,20H,2,5,10H2,(H2,19,23)(H,21,22)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Protein kinase B (Akt 1)


(Homo sapiens (Human))
BDBM15132
PNG
(5-indazolyl pyridine 11a | 5-{5-[(2S)-2-amino-3-(2...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c(C)[nH]c3ccccc23)c1
Show InChI InChI=1S/C25H25N5O/c1-15-22(21-5-3-4-6-24(21)28-15)11-19(26)14-31-20-9-18(12-27-13-20)17-7-8-25-23(10-17)16(2)29-30-25/h3-10,12-13,19,28H,11,14,26H2,1-2H3,(H,29,30)/t19-/m0/s1
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2.10 -49.0n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The kinase assay uses His-Akt1 and a biotinylated peptide as substrate. The biotinylated peptides were immobilized on streptavidin-coated FLASH plat...


Bioorg Med Chem Lett 16: 3740-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.046
BindingDB Entry DOI: 10.7270/Q2ZP44C9
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50147095
PNG
(6-Carbamimidoyl-4-(5-ethanesulfonyl-furan-3-yl)-na...)
Show SMILES CCS(=O)(=O)c1cc(co1)-c1cc(cc2ccc(cc12)C(N)=N)C(=O)Nc1cccc(OC2CCCC2)c1
Show InChI InChI=1S/C29H29N3O5S/c1-2-38(34,35)27-15-21(17-36-27)26-14-20(12-18-10-11-19(28(30)31)13-25(18)26)29(33)32-22-6-5-9-24(16-22)37-23-7-3-4-8-23/h5-6,9-17,23H,2-4,7-8H2,1H3,(H3,30,31)(H,32,33)
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2.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Urokinase-type plasminogen activator (urokinase)


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/s0960-894x(04)00530-x
BindingDB Entry DOI: 10.7270/Q29K49PG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM26707
PNG
(7-chloro-9-ethyl-6-hydroxy-1H,3H,4H,9H-quinolino[2...)
Show SMILES CCn1c2noc(=O)c2c(O)c2cc(O)c(Cl)cc12
Show InChI InChI=1S/C12H9ClN2O4/c1-2-15-7-4-6(13)8(16)3-5(7)10(17)9-11(15)14-19-12(9)18/h3-4,16-17H,2H2,1H3
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2.5 -48.6n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
Assays were conducted in 384-well v-bottom polypropylene plates. Test compound was mixed with Pim and biotinylated peptide substrate, followed by imm...


Bioorg Med Chem Lett 18: 5206-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.079
BindingDB Entry DOI: 10.7270/Q2833QBF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27122
PNG
(2-[1-(4-cyanophenyl)piperidin-4-yl]-1H-1,3-benzodi...)
Show SMILES NC(=O)c1cccc2nc([nH]c12)C1CCN(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C20H19N5O/c21-12-13-4-6-15(7-5-13)25-10-8-14(9-11-25)20-23-17-3-1-2-16(19(22)26)18(17)24-20/h1-7,14H,8-11H2,(H2,22,26)(H,23,24)
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


Bioorg Med Chem 16: 6965-75 (2008)


Article DOI: 10.1016/j.bmc.2008.05.044
BindingDB Entry DOI: 10.7270/Q2JD4V3X
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50315802
PNG
(2-(4-Piperidin-2-ylphenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCCCN1
Show InChI InChI=1S/C19H20N4O/c20-18(24)14-4-3-6-16-17(14)23-19(22-16)13-9-7-12(8-10-13)15-5-1-2-11-21-15/h3-4,6-10,15,21H,1-2,5,11H2,(H2,20,24)(H,22,23)
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27158
PNG
(6-fluoro-2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-b...)
Show SMILES C[C@@]1(CCCN1)c1nc2c(cc(F)cc2[nH]1)C(N)=O
Show InChI InChI=1S/C13H15FN4O/c1-13(3-2-4-16-13)12-17-9-6-7(14)5-8(11(15)19)10(9)18-12/h5-6,16H,2-4H2,1H3,(H2,15,19)(H,17,18)/t13-/m1/s1
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


J Med Chem 52: 514-23 (2009)


Article DOI: 10.1021/jm801171j
BindingDB Entry DOI: 10.7270/Q2DN43CK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27145
PNG
(2-(4-methylazepan-4-yl)-1H-1,3-benzodiazole-4-carb...)
Show SMILES CC1(CCCNCC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C15H20N4O/c1-15(6-3-8-17-9-7-15)14-18-11-5-2-4-10(13(16)20)12(11)19-14/h2,4-5,17H,3,6-9H2,1H3,(H2,16,20)(H,18,19)
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3 -48.2n/an/an/an/an/a8.022



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


J Med Chem 52: 514-23 (2009)


Article DOI: 10.1021/jm801171j
BindingDB Entry DOI: 10.7270/Q2DN43CK
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50315779
PNG
((S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benz...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@@H]1CCCN1
Show InChI InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315778
PNG
(2-(4-Piperidin-3-ylphenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCCNC1
Show InChI InChI=1S/C19H20N4O/c20-18(24)15-4-1-5-16-17(15)23-19(22-16)13-8-6-12(7-9-13)14-3-2-10-21-11-14/h1,4-9,14,21H,2-3,10-11H2,(H2,20,24)(H,22,23)
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM25121
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysi...


Bioorg Med Chem Lett 22: 7615-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.009
BindingDB Entry DOI: 10.7270/Q2XK8GQ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251661
PNG
(2-(2-(pyrrolidin-1-yl)propan-2-yl)-1H-benzo[d]imid...)
Show SMILES CC(C)(N1CCCC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C15H20N4O/c1-15(2,19-8-3-4-9-19)14-17-11-7-5-6-10(13(16)20)12(11)18-14/h5-7H,3-4,8-9H2,1-2H3,(H2,16,20)(H,17,18)
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315779
PNG
((S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benz...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@@H]1CCCN1
Show InChI InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315793
PNG
(6-Fluoro-2-(4-piperidin-2-ylphenyl)-1H-benzimidazo...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1)C1CCCCN1
Show InChI InChI=1S/C19H19FN4O/c20-13-9-14(18(21)25)17-16(10-13)23-19(24-17)12-6-4-11(5-7-12)15-3-1-2-8-22-15/h4-7,9-10,15,22H,1-3,8H2,(H2,21,25)(H,23,24)
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50147095
PNG
(6-Carbamimidoyl-4-(5-ethanesulfonyl-furan-3-yl)-na...)
Show SMILES CCS(=O)(=O)c1cc(co1)-c1cc(cc2ccc(cc12)C(N)=N)C(=O)Nc1cccc(OC2CCCC2)c1
Show InChI InChI=1S/C29H29N3O5S/c1-2-38(34,35)27-15-21(17-36-27)26-14-20(12-18-10-11-19(28(30)31)13-25(18)26)29(33)32-22-6-5-9-24(16-22)37-23-7-3-4-8-23/h5-6,9-17,23H,2-4,7-8H2,1H3,(H3,30,31)(H,32,33)
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against trypsin


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/s0960-894x(04)00530-x
BindingDB Entry DOI: 10.7270/Q29K49PG
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50315778
PNG
(2-(4-Piperidin-3-ylphenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCCNC1
Show InChI InChI=1S/C19H20N4O/c20-18(24)15-4-1-5-16-17(15)23-19(22-16)13-8-6-12(7-9-13)14-3-2-10-21-11-14/h1,4-9,14,21H,2-3,10-11H2,(H2,20,24)(H,22,23)
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315780
PNG
(2-(4-Pyrrolidin-2-ylphenyl)-1H-benzimidazole-4-car...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCCN1
Show InChI InChI=1S/C18H18N4O/c19-17(23)13-3-1-4-15-16(13)22-18(21-15)12-8-6-11(7-9-12)14-5-2-10-20-14/h1,3-4,6-9,14,20H,2,5,10H2,(H2,19,23)(H,21,22)
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315799
PNG
(3-(4-Pyrrolidin-2-ylphenyl)-1H-benzimidazole-4-car...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCNC1
Show InChI InChI=1S/C18H18N4O/c19-17(23)14-2-1-3-15-16(14)22-18(21-15)12-6-4-11(5-7-12)13-8-9-20-10-13/h1-7,13,20H,8-10H2,(H2,19,23)(H,21,22)
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Protein kinase B (Akt 1)


(Homo sapiens (Human))
BDBM15134
PNG
(5-indazolyl pyridine 11c | 5-{5-[(2S)-2-amino-3-(n...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc3ccccc3c2)c1
Show InChI InChI=1S/C26H24N4O/c1-17-25-13-21(8-9-26(25)30-29-17)22-12-24(15-28-14-22)31-16-23(27)11-18-6-7-19-4-2-3-5-20(19)10-18/h2-10,12-15,23H,11,16,27H2,1H3,(H,29,30)/t23-/m0/s1
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3.20 -48.0n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The kinase assay uses His-Akt1 and a biotinylated peptide as substrate. The biotinylated peptides were immobilized on streptavidin-coated FLASH plat...


Bioorg Med Chem Lett 16: 3740-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.046
BindingDB Entry DOI: 10.7270/Q2ZP44C9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50147091
PNG
(6-Carbamimidoyl-4-(5-ethanesulfonyl-furan-3-yl)-na...)
Show SMILES CCS(=O)(=O)c1cc(co1)-c1cc(cc2ccc(cc12)C(N)=N)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H21N3O4S/c1-2-32(29,30)22-13-18(14-31-22)21-12-17(24(28)27-19-6-4-3-5-7-19)10-15-8-9-16(23(25)26)11-20(15)21/h3-14H,2H2,1H3,(H3,25,26)(H,27,28)
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3.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against trypsin


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/s0960-894x(04)00530-x
BindingDB Entry DOI: 10.7270/Q29K49PG
More data for this
Ligand-Target Pair
Protein kinase B (Akt 1)


(Homo sapiens (Human))
BDBM15125
PNG
(5-isoquinolinyl pyridine 10d | 6-{5-[(2S)-2-amino-...)
Show SMILES N[C@H](COc1cncc(c1)-c1ccc2cnccc2c1)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C27H23N3O/c28-26(12-19-5-6-20-3-1-2-4-21(20)11-19)18-31-27-14-25(16-30-17-27)22-7-8-24-15-29-10-9-23(24)13-22/h1-11,13-17,26H,12,18,28H2/t26-/m0/s1
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3.5 -47.8n/an/an/an/an/a7.522



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Assay Description
The kinase assay uses His-Akt1 and a biotinylated peptide as substrate. The biotinylated peptides were immobilized on streptavidin-coated FLASH plat...


Bioorg Med Chem Lett 16: 3740-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.046
BindingDB Entry DOI: 10.7270/Q2ZP44C9
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27096
PNG
(2-(pyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxam...)
Show SMILES NC(=O)c1cccc2nc([nH]c12)C1CCNC1
Show InChI InChI=1S/C12H14N4O/c13-11(17)8-2-1-3-9-10(8)16-12(15-9)7-4-5-14-6-7/h1-3,7,14H,4-6H2,(H2,13,17)(H,15,16)
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4 -47.5n/an/an/an/an/a8.022



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Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


Bioorg Med Chem 16: 6965-75 (2008)


Article DOI: 10.1016/j.bmc.2008.05.044
BindingDB Entry DOI: 10.7270/Q2JD4V3X
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27124
PNG
(2-(1-cyclopentylazepan-4-yl)-1H-1,3-benzodiazole-4...)
Show SMILES NC(=O)c1cccc2nc([nH]c12)C1CCCN(CC1)C1CCCC1
Show InChI InChI=1S/C19H26N4O/c20-18(24)15-8-3-9-16-17(15)22-19(21-16)13-5-4-11-23(12-10-13)14-6-1-2-7-14/h3,8-9,13-14H,1-2,4-7,10-12H2,(H2,20,24)(H,21,22)
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4n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


Bioorg Med Chem 16: 6965-75 (2008)


Article DOI: 10.1016/j.bmc.2008.05.044
BindingDB Entry DOI: 10.7270/Q2JD4V3X
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27134
PNG
(2-(3-methylazetidin-3-yl)-1H-1,3-benzodiazole-4-ca...)
Show SMILES CC1(CNC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C12H14N4O/c1-12(5-14-6-12)11-15-8-4-2-3-7(10(13)17)9(8)16-11/h2-4,14H,5-6H2,1H3,(H2,13,17)(H,15,16)
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4 -47.5n/an/an/an/an/a8.022



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Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


J Med Chem 52: 514-23 (2009)


Article DOI: 10.1021/jm801171j
BindingDB Entry DOI: 10.7270/Q2DN43CK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27139
PNG
(2-(3-methylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-...)
Show SMILES CC1(CCNC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(5-6-15-7-13)12-16-9-4-2-3-8(11(14)18)10(9)17-12/h2-4,15H,5-7H2,1H3,(H2,14,18)(H,16,17)
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4 -47.5n/an/an/an/an/a8.022



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Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


J Med Chem 52: 514-23 (2009)


Article DOI: 10.1021/jm801171j
BindingDB Entry DOI: 10.7270/Q2DN43CK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27096
PNG
(2-(pyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxam...)
Show SMILES NC(=O)c1cccc2nc([nH]c12)C1CCNC1
Show InChI InChI=1S/C12H14N4O/c13-11(17)8-2-1-3-9-10(8)16-12(15-9)7-4-5-14-6-7/h1-3,7,14H,4-6H2,(H2,13,17)(H,15,16)
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4 -47.5n/an/an/an/an/a8.022



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Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


J Med Chem 52: 514-23 (2009)


Article DOI: 10.1021/jm801171j
BindingDB Entry DOI: 10.7270/Q2DN43CK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27149
PNG
(2-(2-methylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-...)
Show SMILES CC1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
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)
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4 -47.5n/an/an/an/an/a8.022



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Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


J Med Chem 52: 514-23 (2009)


Article DOI: 10.1021/jm801171j
BindingDB Entry DOI: 10.7270/Q2DN43CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315785
PNG
(2-(4-(1-Methyl-piperidin-3-yl)phenyl)-1H-benzimida...)
Show SMILES CN1CCCC(C1)c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C20H22N4O/c1-24-11-3-4-15(12-24)13-7-9-14(10-8-13)20-22-17-6-2-5-16(19(21)25)18(17)23-20/h2,5-10,15H,3-4,11-12H2,1H3,(H2,21,25)(H,22,23)
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4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50402021
PNG
(CHEMBL2205458)
Show SMILES CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc-4c(Cc5ccccc-45)c3)n2)c(=O)c1=O
Show InChI InChI=1S/C25H23N5O2/c1-25(2,3)30-21-20(22(31)23(21)32)28-19-10-11-26-24(29-19)27-16-8-9-18-15(13-16)12-14-6-4-5-7-17(14)18/h4-11,13,30H,12H2,1-3H3,(H2,26,27,28,29)
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4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysi...


Bioorg Med Chem Lett 22: 7615-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.009
BindingDB Entry DOI: 10.7270/Q2XK8GQ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251657
PNG
(2-(2-(methylamino)propan-2-yl)-1H-benzo[d]imidazol...)
Show SMILES CNC(C)(C)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C12H16N4O/c1-12(2,14-3)11-15-8-6-4-5-7(10(13)17)9(8)16-11/h4-6,14H,1-3H3,(H2,13,17)(H,15,16)
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4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315796
PNG
((R)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benz...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@H]1CCCN1
Show InChI InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m1/s1
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4n/an/an/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
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