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Compile Data Set for Download or QSAR

Found 176 hits with Last Name = 'griffiths' and Initial = 'la'   
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) glycohydrolase


(Homo sapiens (Human))
BDBM205479
PNG
(PDD00017273 (4) | US20230278998, Compound PDD00017...)
Show SMILES Cc1cc(Cn2c3ccc(cc3c(=O)n(Cc3cnc(C)s3)c2=O)S(=O)(=O)NC2(C)CC2)n(C)n1
Show InChI InChI=1S/C23H26N6O4S2/c1-14-9-16(27(4)25-14)12-28-20-6-5-18(35(32,33)26-23(3)7-8-23)10-19(20)21(30)29(22(28)31)13-17-11-24-15(2)34-17/h5-6,9-11,26H,7-8,12-13H2,1-4H3
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n/an/a 26n/an/an/an/a7.4n/a



University of Manchester



Assay Description
Briefly, PARG in vitro assays were conducted in a total volume of 15 μL in a standard 384-well format. A total of 5 μL of human full length...


ACS Chem Biol 11: 3179-3190 (2016)


Article DOI: 10.1021/acschembio.6b00609
BindingDB Entry DOI: 10.7270/Q2BP01NJ
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM205480
PNG
(PDD00017238 (5) | US10508086, Example 90 | US10995...)
Show SMILES Cc1nc(C)c(Cn2c3ccc(cc3n(-c3ncns3)c2=O)S(=O)(=O)NC2(C)CC2)s1
Show InChI InChI=1S/C19H20N6O3S3/c1-11-16(29-12(2)22-11)9-24-14-5-4-13(31(27,28)23-19(3)6-7-19)8-15(14)25(18(24)26)17-20-10-21-30-17/h4-5,8,10,23H,6-7,9H2,1-3H3
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n/an/a 40n/an/an/an/a7.4n/a



University of Manchester



Assay Description
Briefly, PARG in vitro assays were conducted in a total volume of 15 μL in a standard 384-well format. A total of 5 μL of human full length...


ACS Chem Biol 11: 3179-3190 (2016)


Article DOI: 10.1021/acschembio.6b00609
BindingDB Entry DOI: 10.7270/Q2BP01NJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM371190
PNG
(US10239843, Example 297)
Show SMILES Cn1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)cn1
Show InChI InChI=1S/C21H25N5O5S/c1-21(5-6-21)23-32(29,30)16-3-4-18-17(7-16)19(27)26(10-14-8-22-24(2)9-14)20(28)25(18)11-15-12-31-13-15/h3-4,7-9,15,23H,5-6,10-13H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM371190
PNG
(US10239843, Example 297)
Show SMILES Cn1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)cn1
Show InChI InChI=1S/C21H25N5O5S/c1-21(5-6-21)23-32(29,30)16-3-4-18-17(7-16)19(27)26(10-14-8-22-24(2)9-14)20(28)25(18)11-15-12-31-13-15/h3-4,7-9,15,23H,5-6,10-13H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM371190
PNG
(US10239843, Example 297)
Show SMILES Cn1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)cn1
Show InChI InChI=1S/C21H25N5O5S/c1-21(5-6-21)23-32(29,30)16-3-4-18-17(7-16)19(27)26(10-14-8-22-24(2)9-14)20(28)25(18)11-15-12-31-13-15/h3-4,7-9,15,23H,5-6,10-13H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM371190
PNG
(US10239843, Example 297)
Show SMILES Cn1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)cn1
Show InChI InChI=1S/C21H25N5O5S/c1-21(5-6-21)23-32(29,30)16-3-4-18-17(7-16)19(27)26(10-14-8-22-24(2)9-14)20(28)25(18)11-15-12-31-13-15/h3-4,7-9,15,23H,5-6,10-13H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM371190
PNG
(US10239843, Example 297)
Show SMILES Cn1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)cn1
Show InChI InChI=1S/C21H25N5O5S/c1-21(5-6-21)23-32(29,30)16-3-4-18-17(7-16)19(27)26(10-14-8-22-24(2)9-14)20(28)25(18)11-15-12-31-13-15/h3-4,7-9,15,23H,5-6,10-13H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of CYP1A (unknown origin)


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM371198
PNG
(US10239843, Example 305)
Show SMILES Cc1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)on1
Show InChI InChI=1S/C21H24N4O6S/c1-13-7-15(31-22-13)10-25-19(26)17-8-16(32(28,29)23-21(2)5-6-21)3-4-18(17)24(20(25)27)9-14-11-30-12-14/h3-4,7-8,14,23H,5-6,9-12H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM371198
PNG
(US10239843, Example 305)
Show SMILES Cc1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)on1
Show InChI InChI=1S/C21H24N4O6S/c1-13-7-15(31-22-13)10-25-19(26)17-8-16(32(28,29)23-21(2)5-6-21)3-4-18(17)24(20(25)27)9-14-11-30-12-14/h3-4,7-8,14,23H,5-6,9-12H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM371198
PNG
(US10239843, Example 305)
Show SMILES Cc1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)on1
Show InChI InChI=1S/C21H24N4O6S/c1-13-7-15(31-22-13)10-25-19(26)17-8-16(32(28,29)23-21(2)5-6-21)3-4-18(17)24(20(25)27)9-14-11-30-12-14/h3-4,7-8,14,23H,5-6,9-12H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM371198
PNG
(US10239843, Example 305)
Show SMILES Cc1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)on1
Show InChI InChI=1S/C21H24N4O6S/c1-13-7-15(31-22-13)10-25-19(26)17-8-16(32(28,29)23-21(2)5-6-21)3-4-18(17)24(20(25)27)9-14-11-30-12-14/h3-4,7-8,14,23H,5-6,9-12H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of CYP1A (unknown origin)


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM371198
PNG
(US10239843, Example 305)
Show SMILES Cc1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)on1
Show InChI InChI=1S/C21H24N4O6S/c1-13-7-15(31-22-13)10-25-19(26)17-8-16(32(28,29)23-21(2)5-6-21)3-4-18(17)24(20(25)27)9-14-11-30-12-14/h3-4,7-8,14,23H,5-6,9-12H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM205482
PNG
(PDD00031705 (7))
Show SMILES CN(C1(C)CC1)S(=O)(=O)c1ccc2n(Cc3sc(C)nc3C)c(=O)n(-c3ncns3)c2c1
Show InChI InChI=1S/C20H22N6O3S3/c1-12-17(30-13(2)23-12)10-25-15-6-5-14(32(28,29)24(4)20(3)7-8-20)9-16(15)26(19(25)27)18-21-11-22-31-18/h5-6,9,11H,7-8,10H2,1-4H3
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University of Manchester



Assay Description
Briefly, PARG in vitro assays were conducted in a total volume of 15 μL in a standard 384-well format. A total of 5 μL of human full length...


ACS Chem Biol 11: 3179-3190 (2016)


Article DOI: 10.1021/acschembio.6b00609
BindingDB Entry DOI: 10.7270/Q2BP01NJ
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM205481
PNG
(PDD00031704 (6))
Show SMILES CN(C1(C)CC1)S(=O)(=O)c1ccc2n(Cc3cc(C)nn3C)c(=O)n(Cc3cnc(C)s3)c(=O)c2c1
Show InChI InChI=1S/C24H28N6O4S2/c1-15-10-17(27(4)26-15)13-29-21-7-6-19(36(33,34)28(5)24(3)8-9-24)11-20(21)22(31)30(23(29)32)14-18-12-25-16(2)35-18/h6-7,10-12H,8-9,13-14H2,1-5H3
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University of Manchester



Assay Description
Briefly, PARG in vitro assays were conducted in a total volume of 15 μL in a standard 384-well format. A total of 5 μL of human full length...


ACS Chem Biol 11: 3179-3190 (2016)


Article DOI: 10.1021/acschembio.6b00609
BindingDB Entry DOI: 10.7270/Q2BP01NJ
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM205478
PNG
(PDD00013907 (1))
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3
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University of Manchester



Assay Description
Briefly, PARG in vitro assays were conducted in a total volume of 15 μL in a standard 384-well format. A total of 5 μL of human full length...


ACS Chem Biol 11: 3179-3190 (2016)


Article DOI: 10.1021/acschembio.6b00609
BindingDB Entry DOI: 10.7270/Q2BP01NJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466566
PNG
(CHEMBL4283645)
Show SMILES COCCNS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C17H15NO5S/c1-23-9-8-18-24(21,22)11-6-7-14-15(10-11)17(20)13-5-3-2-4-12(13)16(14)19/h2-7,10,18H,8-9H2,1H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466567
PNG
(CHEMBL3115335)
Show SMILES O=c1[nH]c2ccc(cc2c2ccccc12)S(=O)(=O)NC1CC1
Show InChI InChI=1S/C16H14N2O3S/c19-16-13-4-2-1-3-12(13)14-9-11(7-8-15(14)17-16)22(20,21)18-10-5-6-10/h1-4,7-10,18H,5-6H2,(H,17,19)
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n/an/an/an/a 5.00E+4n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM370932
PNG
(US10239843, Example 39)
Show SMILES Cn1c(=O)n(CC#C)c2ccc(cc2c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C16H17N3O4S/c1-4-9-19-13-6-5-11(24(22,23)17-16(2)7-8-16)10-12(13)14(20)18(3)15(19)21/h1,5-6,10,17H,7-9H2,2-3H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM370977
PNG
(US10239843, Example 84)
Show SMILES Cn1c(=O)n(Cc2ccncc2)c2ccc(cc2c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C19H20N4O4S/c1-19(7-8-19)21-28(26,27)14-3-4-16-15(11-14)17(24)22(2)18(25)23(16)12-13-5-9-20-10-6-13/h3-6,9-11,21H,7-8,12H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371421
PNG
(1-Methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-phena...)
Show SMILES Cn1c2ccc(cc2c(=O)n(CC(=O)c2ccccc2)c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C21H21N3O5S/c1-21(10-11-21)22-30(28,29)15-8-9-17-16(12-15)19(26)24(20(27)23(17)2)13-18(25)14-6-4-3-5-7-14/h3-9,12,22H,10-11,13H2,1-2H3
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n/an/an/an/a 1.60E+3n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371401
PNG
(3-(Isothiazol-5-ylmethyl)-1-methyl-N-(1-methylcycl...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccns2)c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C17H18N4O4S2/c1-17(6-7-17)19-27(24,25)12-3-4-14-13(9-12)15(22)21(16(23)20(14)2)10-11-5-8-18-26-11/h3-5,8-9,19H,6-7,10H2,1-2H3
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n/an/an/an/a 2.30E+3n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371110
PNG
(US10239843, Example 217)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2cnn(CC#N)c2)c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C19H20N6O4S/c1-19(5-6-19)22-30(28,29)14-3-4-16-15(9-14)17(26)25(18(27)23(16)2)12-13-10-21-24(11-13)8-7-20/h3-4,9-11,22H,5-6,8,12H2,1-2H3
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n/an/an/an/a 370n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371063
PNG
(US10239843, Example 170)
Show SMILES Cc1nc(C)c(Cn2c3ccc(cc3c(=O)n(Cc3cnn(C)c3)c2=O)S(=O)(=O)NC2(C)CC2)s1
Show InChI InChI=1S/C23H26N6O4S2/c1-14-20(34-15(2)25-14)13-28-19-6-5-17(35(32,33)26-23(3)7-8-23)9-18(19)21(30)29(22(28)31)12-16-10-24-27(4)11-16/h5-6,9-11,26H,7-8,12-13H2,1-4H3
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n/an/an/an/a 6n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM205478
PNG
(PDD00013907 (1))
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3
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n/an/an/an/a 3.00E+4n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured af...


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM370927
PNG
(US10239843, Example 34)
Show SMILES Cn1c(=O)n(CC2CCCCC2)c2ccc(cc2c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C20H27N3O4S/c1-20(10-11-20)21-28(26,27)15-8-9-17-16(12-15)18(24)22(2)19(25)23(17)13-14-6-4-3-5-7-14/h8-9,12,14,21H,3-7,10-11,13H2,1-2H3
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n/an/an/an/a 2.70E+3n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured af...


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371198
PNG
(US10239843, Example 305)
Show SMILES Cc1cc(Cn2c(=O)n(CC3COC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)on1
Show InChI InChI=1S/C21H24N4O6S/c1-13-7-15(31-22-13)10-25-19(26)17-8-16(32(28,29)23-21(2)5-6-21)3-4-18(17)24(20(25)27)9-14-11-30-12-14/h3-4,7-8,14,23H,5-6,9-12H2,1-2H3
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n/an/an/an/a 280n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured af...


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
ADP-ribosylhydrolase ARH3


(Homo sapiens (Human))
BDBM371049
PNG
(US10239843, Example 156)
Show SMILES Cc1ncc(Cn2c(=O)n(CC3CC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)s1
Show InChI InChI=1S/C21H24N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23H,3-4,7-8,11-12H2,1-2H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length C-terminus His-tagged ARH3 expressed in Escherichia coli using Bt-NAD ribosylated PARP1 substrate after 30 mins by TR...


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371125
PNG
(3-[(2-Aminothiazol-5-yl)methyl]-1-methyl-N-(1-meth...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2cnc(N)s2)c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C17H19N5O4S2/c1-17(5-6-17)20-28(25,26)11-3-4-13-12(7-11)14(23)22(16(24)21(13)2)9-10-8-19-15(18)27-10/h3-4,7-8,20H,5-6,9H2,1-2H3,(H2,18,19)
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466568
PNG
(CHEMBL4288328)
Show SMILES OC(=O)CCN1C(=S)S\C(C1=O)=C1/C(=O)N(Cc2c(Cl)cccc2Cl)c2ccc(Cl)cc12
Show InChI InChI=1S/C21H13Cl3N2O4S2/c22-10-4-5-15-11(8-10)17(18-20(30)25(21(31)32-18)7-6-16(27)28)19(29)26(15)9-12-13(23)2-1-3-14(12)24/h1-5,8H,6-7,9H2,(H,27,28)/b18-17-
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466569
PNG
(CHEMBL4291914)
Show SMILES O=C1c2ccccc2C(=O)c2cc(ccc12)S(=O)(=O)NC1CCC1
Show InChI InChI=1S/C18H15NO4S/c20-17-13-6-1-2-7-14(13)18(21)16-10-12(8-9-15(16)17)24(22,23)19-11-4-3-5-11/h1-2,6-11,19H,3-5H2
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466570
PNG
(CHEMBL4286999)
Show SMILES O=C1c2ccccc2C(=O)c2cc(ccc12)S(=O)(=O)NCCC#N
Show InChI InChI=1S/C17H12N2O4S/c18-8-3-9-19-24(22,23)11-6-7-14-15(10-11)17(21)13-5-2-1-4-12(13)16(14)20/h1-2,4-7,10,19H,3,9H2
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n/an/an/an/a 8.80E+4n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466571
PNG
(CHEMBL4278148)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2cnc[nH]2)c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C17H19N5O4S/c1-17(5-6-17)20-27(25,26)12-3-4-14-13(7-12)15(23)22(16(24)21(14)2)9-11-8-18-10-19-11/h3-4,7-8,10,20H,5-6,9H2,1-2H3,(H,18,19)
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n/an/an/an/a 4.00E+3n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466572
PNG
(CHEMBL4286783)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2cn[nH]c2)c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C17H19N5O4S/c1-17(5-6-17)20-27(25,26)12-3-4-14-13(7-12)15(23)22(16(24)21(14)2)10-11-8-18-19-9-11/h3-4,7-9,20H,5-6,10H2,1-2H3,(H,18,19)
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371008
PNG
(US10239843, Example 115)
Show SMILES Cc1noc(C)c1Cn1c(=O)n(C)c2ccc(cc2c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C19H22N4O5S/c1-11-15(12(2)28-20-11)10-23-17(24)14-9-13(5-6-16(14)22(4)18(23)25)29(26,27)21-19(3)7-8-19/h5-6,9,21H,7-8,10H2,1-4H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371091
PNG
(US10239843, Example 198)
Show SMILES Cc1cc(Cn2c(=O)n(CC#C)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)on1
Show InChI InChI=1S/C20H20N4O5S/c1-4-9-23-17-6-5-15(30(27,28)22-20(3)7-8-20)11-16(17)18(25)24(19(23)26)12-14-10-13(2)21-29-14/h1,5-6,10-11,22H,7-9,12H2,2-3H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371504
PNG
(1-Ethyl-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4...)
Show SMILES CCn1c2ccc(cc2c(=O)n(Cc2nnc(C)s2)c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C18H21N5O4S2/c1-4-22-14-6-5-12(29(26,27)21-18(3)7-8-18)9-13(14)16(24)23(17(22)25)10-15-20-19-11(2)28-15/h5-6,9,21H,4,7-8,10H2,1-3H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM370900
PNG
(3-Methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4...)
Show SMILES Cn1c(=O)[nH]c2ccc(cc2c1=O)S(=O)(=O)NC1(C)CC1
Show InChI InChI=1S/C13H15N3O4S/c1-13(5-6-13)15-21(19,20)8-3-4-10-9(7-8)11(17)16(2)12(18)14-10/h3-4,7,15H,5-6H2,1-2H3,(H,14,18)
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n/an/an/an/a 8.10E+3n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured af...


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371054
PNG
(US10239843, Example 161)
Show SMILES Cc1ncc(Cn2c(=O)n(CC#C)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)s1
Show InChI InChI=1S/C20H20N4O4S2/c1-4-9-23-17-6-5-15(30(27,28)22-20(3)7-8-20)10-16(17)18(25)24(19(23)26)12-14-11-21-13(2)29-14/h1,5-6,10-11,22H,7-9,12H2,2-3H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured af...


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM371100
PNG
(US10239843, Example 207 | US10239843, Example 285)
Show SMILES Cc1cc(Cn2c(=O)n(Cc3cc(C)nn3C)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)on1
Show InChI InChI=1S/C23H26N6O5S/c1-14-9-16(27(4)24-14)12-28-20-6-5-18(35(32,33)26-23(3)7-8-23)11-19(20)21(30)29(22(28)31)13-17-10-15(2)25-34-17/h5-6,9-11,26H,7-8,12-13H2,1-4H3
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured af...


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466573
PNG
(CHEMBL4294224)
Show SMILES COCC(C)(C)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C19H19NO5S/c1-19(2,11-25-3)20-26(23,24)12-8-9-15-16(10-12)18(22)14-7-5-4-6-13(14)17(15)21/h4-10,20H,11H2,1-3H3
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n/an/an/an/a>1.50E+5n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM205478
PNG
(PDD00013907 (1))
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3
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n/an/an/an/a 8.10E+4n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466574
PNG
(CHEMBL4280012)
Show SMILES CNS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C15H11NO4S/c1-16-21(19,20)9-6-7-12-13(8-9)15(18)11-5-3-2-4-10(11)14(12)17/h2-8,16H,1H3
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n/an/an/an/a>3.00E+4n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466575
PNG
(CHEMBL4295180)
Show SMILES CCC(C)(C)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C19H19NO4S/c1-4-19(2,3)20-25(23,24)12-9-10-15-16(11-12)18(22)14-8-6-5-7-13(14)17(15)21/h5-11,20H,4H2,1-3H3
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n/an/an/an/a 4.90E+4n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466576
PNG
(CHEMBL4286825)
Show SMILES O=C1c2ccccc2C(=O)c2cc(ccc12)S(=O)(=O)NC1CC1
Show InChI InChI=1S/C17H13NO4S/c19-16-12-3-1-2-4-13(12)17(20)15-9-11(7-8-14(15)16)23(21,22)18-10-5-6-10/h1-4,7-10,18H,5-6H2
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n/an/an/an/a 1.30E+4n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466577
PNG
(CHEMBL4284056)
Show SMILES CC1(CC1)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C18H15NO4S/c1-18(8-9-18)19-24(22,23)11-6-7-14-15(10-11)17(21)13-5-3-2-4-12(13)16(14)20/h2-7,10,19H,8-9H2,1H3
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n/an/an/an/a 6.00E+3n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466578
PNG
(CHEMBL4276758)
Show SMILES O=C1c2ccccc2C(=O)c2cc(ccc12)S(=O)(=O)NC1(CC1)C#N
Show InChI InChI=1S/C18H12N2O4S/c19-10-18(7-8-18)20-25(23,24)11-5-6-14-15(9-11)17(22)13-4-2-1-3-12(13)16(14)21/h1-6,9,20H,7-8H2
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n/an/an/an/a 3.30E+3n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466579
PNG
(CHEMBL4287526)
Show SMILES OCCNS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C16H13NO5S/c18-8-7-17-23(21,22)10-5-6-13-14(9-10)16(20)12-4-2-1-3-11(12)15(13)19/h1-6,9,17-18H,7-8H2
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466580
PNG
(CHEMBL4291377)
Show SMILES CCNS(=O)(=O)c1ccc2n(C)c(=O)n(C)c(=O)c2c1
Show InChI InChI=1S/C12H15N3O4S/c1-4-13-20(18,19)8-5-6-10-9(7-8)11(16)15(3)12(17)14(10)2/h5-7,13H,4H2,1-3H3
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n/an/an/an/a>1.50E+5n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466581
PNG
(CHEMBL4288154)
Show SMILES Cn1c2ccc(cc2c(=O)n(C)c1=O)S(=O)(=O)NC1CC1
Show InChI InChI=1S/C13H15N3O4S/c1-15-11-6-5-9(21(19,20)14-8-3-4-8)7-10(11)12(17)16(2)13(15)18/h5-8,14H,3-4H2,1-2H3
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n/an/an/an/a 1.10E+4n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50466582
PNG
(CHEMBL4291566)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C14H17NO2S/c1-14(2,3)15-18(16,17)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,15H,1-3H3
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n/an/an/an/a>1.50E+5n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay


J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair
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