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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50028623   
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 1


(Homo sapiens (Human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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n/an/a 3.40n/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
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 110n/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(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/an/a 700n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens (Human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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n/an/an/a 70n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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PubMed
n/an/an/a 110n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP1 by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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PubMed
n/an/an/a 19n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP1 by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50277614
PNG
(2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]py...)
Show SMILES Cc1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
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n/an/an/a 200n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP1


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens (Human))
BDBM50277614
PNG
(2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]py...)
Show SMILES Cc1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
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n/an/an/a 2.00E+3n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens (Human))
BDBM50226518
PNG
(3-Aminobenzoesaeure | 3-aminobenzoic acid | CHEMBL...)
Show SMILES Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
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n/an/an/a>2.00E+3n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50277614
PNG
(2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]py...)
Show SMILES Cc1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
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n/an/an/a 150n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP1 by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair