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Compile Data Set for Download or QSAR

Found 190 hits with Last Name = 'woon' and Initial = 'ec'   
Target
(Institution)
LigandTarget
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
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337102
PNG
((S)-1-(2-(Diphenylmethyl)benzamido)ethaneboronate ...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(c1ccccc1)c1ccccc1)B(O)O
Show InChI InChI=1S/C22H22BNO3/c1-16(23(26)27)24-22(25)20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21,26-27H,1H3,(H,24,25)/t16-/m1/s1
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63n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)

More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337101
PNG
((S)-1-(2-(Naphthalen-2-ylcarbonyl)benzamido)ethane...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(=O)c1ccc2ccccc2c1)B(O)O
Show InChI InChI=1S/C20H18BNO4/c1-13(21(25)26)22-20(24)18-9-5-4-8-17(18)19(23)16-11-10-14-6-2-3-7-15(14)12-16/h2-13,25-26H,1H3,(H,22,24)/t13-/m1/s1
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105n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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1.97E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of human KDM2A expressed in Escherichia coli using 2-oxoglutarate by enzyme kinetic assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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8.50E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Mixed type inhibition of human KDM2A expressed in Escherichia coli assessed inhibition constant for compound-enzyme-substrate complex using methyl ly...


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50341860
PNG
(8-chloro-2-(4-(4-(4-fluorophenyl)-5,6-dihydropyrid...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C23H23ClFN3O/c24-20-5-3-4-19-22(20)26-21(27-23(19)29)6-1-2-13-28-14-11-17(12-15-28)16-7-9-18(25)10-8-16/h3-5,7-11H,1-2,6,12-15H2,(H,26,27,29)
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n/an/a 13n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50341859
PNG
(2-(4-chlorophenyl)quinoxaline-5-carboxamide | CHEM...)
Show SMILES NC(=O)c1cccc2nc(cnc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-14-11(15(17)20)2-1-3-12(14)19-13/h1-8H,(H2,17,20)
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n/an/a 30n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337101
PNG
((S)-1-(2-(Naphthalen-2-ylcarbonyl)benzamido)ethane...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(=O)c1ccc2ccccc2c1)B(O)O
Show InChI InChI=1S/C20H18BNO4/c1-13(21(25)26)22-20(24)18-9-5-4-8-17(18)19(23)16-11-10-14-6-2-3-7-15(14)12-16/h2-13,25-26H,1H3,(H,22,24)/t13-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50341859
PNG
(2-(4-chlorophenyl)quinoxaline-5-carboxamide | CHEM...)
Show SMILES NC(=O)c1cccc2nc(cnc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-14-11(15(17)20)2-1-3-12(14)19-13/h1-8H,(H2,17,20)
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n/an/a 90n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50438603
PNG
(CHEMBL2414044)
Show SMILES Cc1ccc(cc1)-c1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C16H14N2O/c1-10-5-7-11(8-6-10)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
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n/an/a 120n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50438601
PNG
(CHEMBL2414046)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19)
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n/an/a 160n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50438605
PNG
(CHEMBL2414042)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H11F3N2O/c17-16(18,19)10-6-4-9(5-7-10)14-8-12-11(15(22)21-14)2-1-3-13(12)20/h1-8H,20H2,(H,21,22)
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n/an/a 170n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (human))
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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n/an/a 200n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50438600
PNG
(CHEMBL2414048)
Show SMILES Cc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C10H10N2O/c1-6-5-8-7(10(13)12-6)3-2-4-9(8)11/h2-5H,11H2,1H3,(H,12,13)
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n/an/a 230n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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n/an/a 250n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Bos taurus)
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 250n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of calf thymus PARP-1


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50438600
PNG
(CHEMBL2414048)
Show SMILES Cc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C10H10N2O/c1-6-5-8-7(10(13)12-6)3-2-4-9(8)11/h2-5H,11H2,1H3,(H,12,13)
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n/an/a 260n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337094
PNG
((S)-1-(2-Fluoro-6-phenylbenzamido)ethaneboronic ac...)
Show SMILES C[C@@H](NC(=O)c1c(F)cccc1-c1ccccc1)B(O)O
Show InChI InChI=1S/C15H15BFNO3/c1-10(16(20)21)18-15(19)14-12(8-5-9-13(14)17)11-6-3-2-4-7-11/h2-10,20-21H,1H3,(H,18,19)/t10-/m1/s1
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n/an/a 270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 300n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) in broken nuclear preparation


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50438608
PNG
(CHEMBL2414049)
Show SMILES CCCCCc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17)
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n/an/a 320n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50438605
PNG
(CHEMBL2414042)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H11F3N2O/c17-16(18,19)10-6-4-9(5-7-10)14-8-12-11(15(22)21-14)2-1-3-13(12)20/h1-8H,20H2,(H,21,22)
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n/an/a 330n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395078
PNG
(CHEMBL2164245)
Show SMILES CNNC(=O)CCC(O)=O
Show InChI InChI=1S/C5H10N2O3/c1-6-7-4(8)2-3-5(9)10/h6H,2-3H2,1H3,(H,7,8)(H,9,10)
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n/an/a 370n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337100
PNG
((S)-1-(2-[(Phenylsulfonyl)amino]benzamido)ethanebo...)
Show SMILES C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)B(O)O
Show InChI InChI=1S/C15H17BN2O5S/c1-11(16(20)21)17-15(19)13-9-5-6-10-14(13)18-24(22,23)12-7-3-2-4-8-12/h2-11,18,20-21H,1H3,(H,17,19)/t11-/m1/s1
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n/an/a 370n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)

More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (human))
BDBM50129197
PNG
(4-(Hydroxyamino)-4-oxobutanoic acid | CHEMBL51979 ...)
Show SMILES ONC(=O)CCC(O)=O
Show InChI InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
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n/an/a 400n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50129197
PNG
(4-(Hydroxyamino)-4-oxobutanoic acid | CHEMBL51979 ...)
Show SMILES ONC(=O)CCC(O)=O
Show InChI InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
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PubMed
n/an/a 430n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 7B (KDM7B)


(Homo sapiens (Human))
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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n/an/a 480n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHF8 expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens)
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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n/an/a 480n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50438604
PNG
(CHEMBL2414043)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccccc1
Show InChI InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)
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n/an/a 480n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50438599
PNG
(CHEMBL2414051)
Show SMILES CCc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14)
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n/an/a 490n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337095
PNG
((S)-1-(2,6-Difluorobenzamido)ethaneboronic acid | ...)
Show SMILES C[C@@H](NC(=O)c1c(F)cccc1F)B(O)O
Show InChI InChI=1S/C9H10BF2NO3/c1-5(10(15)16)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-16H,1H3,(H,13,14)/t5-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50341860
PNG
(8-chloro-2-(4-(4-(4-fluorophenyl)-5,6-dihydropyrid...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C23H23ClFN3O/c24-20-5-3-4-19-22(20)26-21(27-23(19)29)6-1-2-13-28-14-11-17(12-15-28)16-7-9-18(25)10-8-16/h3-5,7-11H,1-2,6,12-15H2,(H,26,27,29)
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n/an/a 500n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 7B (KDM7B)


(Homo sapiens (Human))
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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n/an/a 550n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHF8 expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50341856
PNG
(5-(Carboxymethylamino)isoquinolin-1-one | CHEMBL17...)
Show SMILES OC(=O)CNc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C11H10N2O3/c14-10(15)6-13-9-3-1-2-8-7(9)4-5-12-11(8)16/h1-5,13H,6H2,(H,12,16)(H,14,15)
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n/an/a 550n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50341857
PNG
(5-Amino-2-(2-carboxyethyl)isoquinolin-1-one | CHEM...)
Show SMILES Nc1cccc2c1ccn(CCC(O)=O)c2=O
Show InChI InChI=1S/C12H12N2O3/c13-10-3-1-2-9-8(10)4-6-14(12(9)17)7-5-11(15)16/h1-4,6H,5,7,13H2,(H,15,16)
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n/an/a 550n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50197063
PNG
(4,6-dioxoheptanoic acid | CHEMBL222824 | succinyla...)
Show SMILES CC(=O)CC(=O)CCC(O)=O
Show InChI InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
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n/an/a 570n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50438601
PNG
(CHEMBL2414046)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19)
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n/an/a 570n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50438602
PNG
(CHEMBL2414045)
Show SMILES COc1ccc(cc1)-c1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
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n/an/a 730n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50438599
PNG
(CHEMBL2414051)
Show SMILES CCc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14)
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n/an/a 830n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50438603
PNG
(CHEMBL2414044)
Show SMILES Cc1ccc(cc1)-c1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C16H14N2O/c1-10-5-7-11(8-6-10)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
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n/an/a 880n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50438602
PNG
(CHEMBL2414045)
Show SMILES COc1ccc(cc1)-c1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
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n/an/a 900n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 940n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 1.05E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 1.05E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50438604
PNG
(CHEMBL2414043)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccccc1
Show InChI InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)
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n/an/a 1.07E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 6B (KDM6B)


(Homo sapiens (Human))
BDBM50129197
PNG
(4-(Hydroxyamino)-4-oxobutanoic acid | CHEMBL51979 ...)
Show SMILES ONC(=O)CCC(O)=O
Show InChI InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens)
BDBM50395078
PNG
(CHEMBL2164245)
Show SMILES CNNC(=O)CCC(O)=O
Show InChI InChI=1S/C5H10N2O3/c1-6-7-4(8)2-3-5(9)10/h6H,2-3H2,1H3,(H,7,8)(H,9,10)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50438606
PNG
(CHEMBL2414052)
Show SMILES CC(C)Cc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C13H16N2O/c1-8(2)6-9-7-11-10(13(16)15-9)4-3-5-12(11)14/h3-5,7-8H,6,14H2,1-2H3,(H,15,16)
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n/an/a 1.17E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)

More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM50341867
PNG
(5-(4-Iodobenzamido)isoquinolin-1-one | CHEMBL17670...)
Show SMILES Ic1ccc(cc1)C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C16H11IN2O2/c17-11-6-4-10(5-7-11)15(20)19-14-3-1-2-13-12(14)8-9-18-16(13)21/h1-9H,(H,18,21)(H,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)

More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337093
PNG
((S)-1-(2-Phenylbenzamido)ethaneboronic acid | CHEM...)
Show SMILES C[C@@H](NC(=O)c1ccccc1-c1ccccc1)B(O)O
Show InChI InChI=1S/C15H16BNO3/c1-11(16(19)20)17-15(18)14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-11,19-20H,1H3,(H,17,18)/t11-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
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Article
n/an/a 1.31E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)

More data for this
Ligand-Target Pair
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