Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 9872   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421482 (US10508086, Example 73 | US10995073, Example 73) Show SMILES Cc1nnc(s1)-n1c2cc(ccc2n(Cc2ccc(F)cc2)c1=O)S(=O)(=O)NC1(C)CC1 Show InChI InChI=1S/C21H20FN5O3S2/c1-13-23-24-19(31-13)27-18-11-16(32(29,30)25-21(2)9-10-21)7-8-17(18)26(20(27)28)12-14-3-5-15(22)6-4-14/h3-8,11,25H,9-10,12H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421618 (3-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-eth...) Show SMILES CCn1c2cc(F)c(cc2n(-c2nnc(s2)C(F)F)c1=O)S(=O)(=O)NC1(CF)CC1 Show InChI InChI=1S/C16H15F4N5O3S2/c1-2-24-9-5-8(18)11(30(27,28)23-16(7-17)3-4-16)6-10(9)25(15(24)26)14-22-21-13(29-14)12(19)20/h5-6,12,23H,2-4,7H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421492 (US10508086, Example 82 | US10995073, Example 82) Show SMILES Cc1nnc(s1)-n1c2cc(ccc2n(CC2CC2)c1=O)S(=O)(=O)NC1(C)CC1 Show InChI InChI=1S/C18H21N5O3S2/c1-11-19-20-16(27-11)23-15-9-13(28(25,26)21-18(2)7-8-18)5-6-14(15)22(17(23)24)10-12-3-4-12/h5-6,9,12,21H,3-4,7-8,10H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421493 (US10508086, Example 83 | US10995073, Example 83) Show SMILES Cc1ncc(Cn2c3ccc(cc3n(-c3nnc(C)s3)c2=O)S(=O)(=O)NC2(C)CC2)s1 Show InChI InChI=1S/C19H20N6O3S3/c1-11-20-9-13(29-11)10-24-15-5-4-14(31(27,28)23-19(3)6-7-19)8-16(15)25(18(24)26)17-22-21-12(2)30-17/h4-5,8-9,23H,6-7,10H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421497 (US10508086, Example 87 | US10995073, Example 87) Show SMILES Cc1nnc(s1)-n1c2cc(ccc2n(Cc2sc(C)nc2C)c1=O)S(=O)(=O)NC1(C)CC1 Show InChI InChI=1S/C20H22N6O3S3/c1-11-17(30-12(2)21-11)10-25-15-6-5-14(32(28,29)24-20(4)7-8-20)9-16(15)26(19(25)27)18-23-22-13(3)31-18/h5-6,9,24H,7-8,10H2,1-4H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421498 (US10508086, Example 88 | US10995073, Example 88) Show SMILES Cc1nc(C)c(Cn2c3ccc(cc3n(-c3nnc(s3)C(F)F)c2=O)S(=O)(=O)NC2(C)CC2)s1 Show InChI InChI=1S/C20H20F2N6O3S3/c1-10-15(32-11(2)23-10)9-27-13-5-4-12(34(30,31)26-20(3)6-7-20)8-14(13)28(19(27)29)18-25-24-17(33-18)16(21)22/h4-5,8,16,26H,6-7,9H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM205480 (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	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421423 (N-(1-Methylcyclopropyl)-1-[2-(2-oxooxazolidin-3-yl...) Show SMILES CC1(CC1)NS(=O)(=O)c1ccc2CCN(C(=O)CN3CCOC3=O)c2c1 Show InChI InChI=1S/C17H21N3O5S/c1-17(5-6-17)18-26(23,24)13-3-2-12-4-7-20(14(12)10-13)15(21)11-19-8-9-25-16(19)22/h2-3,10,18H,4-9,11H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421528 (US10508086, Example 118 | US10995073, Example 118) Show SMILES Cc1cc(Cc2nc3ccc(cc3n2-c2nnc(C)s2)S(=O)(=O)NC2(C)CC2)on1 Show InChI InChI=1S/C19H20N6O3S2/c1-11-8-13(28-23-11)9-17-20-15-5-4-14(30(26,27)24-19(3)6-7-19)10-16(15)25(17)18-22-21-12(2)29-18/h4-5,8,10,24H,6-7,9H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421529 (US10508086, Example 119 | US10995073, Example 119) Show SMILES Cc1nnc(s1)-n1cnc2ccc(cc12)S(=O)(=O)NC1(C)CC1 Show InChI InChI=1S/C14H15N5O2S2/c1-9-16-17-13(22-9)19-8-15-11-4-3-10(7-12(11)19)23(20,21)18-14(2)5-6-14/h3-4,7-8,18H,5-6H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM495169 (3-[(2,4-Dimethylthiazol-5-yl)methyl]-N-(1-methylcy...) Show SMILES Cc1nnc(s1)-n1c2cc(ccc2c(Cc2sc(C)nc2C)c1=O)S(=O)(=O)NC1(C)CC1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421555 (3-(Cyclopropanecarbonyl)-1-[5-(difluoromethyl)-1,3...) Show SMILES CC1(CC1)NS(=O)(=O)c1ccc2c(cn(-c3nnc(s3)C(F)F)c2c1)C(=O)C1CC1 Show InChI InChI=1S/C19H18F2N4O3S2/c1-19(6-7-19)24-30(27,28)11-4-5-12-13(15(26)10-2-3-10)9-25(14(12)8-11)18-23-22-17(29-18)16(20)21/h4-5,8-10,16,24H,2-3,6-7H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421556 (3-[(4-Fluorophenyl)methyl]-N-(1-methylcyclopropyl)...) Show SMILES Cc1nnc(s1)-n1nc(Cc2ccc(F)cc2)c2ccc(cc12)S(=O)(=O)NC1(C)CC1 Show InChI InChI=1S/C21H20FN5O2S2/c1-13-23-24-20(30-13)27-19-12-16(31(28,29)26-21(2)9-10-21)7-8-17(19)18(25-27)11-14-3-5-15(22)6-4-14/h3-8,12,26H,9-11H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421584 (3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-flu...) Show SMILES Cn1c2cc(F)c(cc2n(-c2nnc(s2)C(F)F)c1=O)S(=O)(=O)NC1(CF)CC1 Show InChI InChI=1S/C15H13F4N5O3S2/c1-23-8-4-7(17)10(29(26,27)22-15(6-16)2-3-15)5-9(8)24(14(23)25)13-21-20-12(28-13)11(18)19/h4-5,11,22H,2-3,6H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM421488 (US10508086, Example 79 | US10995073, Example 79) Show SMILES Cn1c2ccc(cc2n(-c2nnc(s2)C(F)F)c1=O)S(=O)(=O)NC1(C)CC1 Show InChI InChI=1S/C15H15F2N5O3S2/c1-15(5-6-15)20-27(24,25)8-3-4-9-10(7-8)22(14(23)21(9)2)13-19-18-12(26-13)11(16)17/h3-4,7,11,20H,5-6H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...				US Patent US10995073 (2021) BindingDB Entry DOI: 10.7270/Q28K7D68
					More data for this Ligand-Target Pair