Compile Data Set for Download or QSAR

Found 338 hits with Last Name = 'orvieto' and Initial = 'f'   

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))	BDBM50309361 (2-(4-(5-((6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncccc1C#N Show InChI InChI=1S/C25H19Cl2FN6O2/c26-19-12-21-24(35)31-14-17(34(21)22(19)27)10-15-3-4-20(28)18(11-15)25(36)33-8-6-32(7-9-33)23-16(13-29)2-1-5-30-23/h1-5,11-12,14H,6-10H2,(H,31,35)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309357 (6,7-dichloro-4-(4-fluoro-3-(4-(quinazolin-2-yl)pip...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncc2ccccc2n1 Show InChI InChI=1S/C27H21Cl2FN6O2/c28-20-13-23-25(37)31-15-18(36(23)24(20)29)11-16-5-6-21(30)19(12-16)26(38)34-7-9-35(10-8-34)27-32-14-17-3-1-2-4-22(17)33-27/h1-6,12-15H,7-11H2,(H,31,37)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309375 (6,7-dichloro-4-(4-fluoro-3-(4-pivaloylpiperazine-1...) Show SMILES CC(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F Show InChI InChI=1S/C24H25Cl2FN4O3/c1-24(2,3)23(34)30-8-6-29(7-9-30)22(33)16-11-14(4-5-18(16)27)10-15-13-28-21(32)19-12-17(25)20(26)31(15)19/h4-5,11-13H,6-10H2,1-3H3,(H,28,32)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309350 (4-(3-(4-(azetidin-1-yl)piperidine-1-carbonyl)-4-fl...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCC(CC1)N1CCC1 Show InChI InChI=1S/C23H23Cl2FN4O2/c24-18-12-20-22(31)27-13-16(30(20)21(18)25)10-14-2-3-19(26)17(11-14)23(32)29-8-4-15(5-9-29)28-6-1-7-28/h2-3,11-13,15H,1,4-10H2,(H,27,31)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309393 (4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)cn23)cc1C(=O)N1CCCNCC1 Show InChI InChI=1S/C20H20ClFN4O2/c21-14-10-18-19(27)24-11-15(26(18)12-14)8-13-2-3-17(22)16(9-13)20(28)25-6-1-4-23-5-7-25/h2-3,9-12,23H,1,4-8H2,(H,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309356 (6,7-dichloro-4-(4-fluoro-3-(4-(quinazolin-4-yl)pip...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncnc2ccccc12 Show InChI InChI=1S/C27H21Cl2FN6O2/c28-20-13-23-26(37)31-14-17(36(23)24(20)29)11-16-5-6-21(30)19(12-16)27(38)35-9-7-34(8-10-35)25-18-3-1-2-4-22(18)32-15-33-25/h1-6,12-15H,7-11H2,(H,31,37)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309391 (4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7,...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3c(Cl)c(Cl)cn23)cc1C(=O)N1CCCNCC1 Show InChI InChI=1S/C20H19Cl2FN4O2/c21-15-11-27-13(10-25-19(28)18(27)17(15)22)8-12-2-3-16(23)14(9-12)20(29)26-6-1-4-24-5-7-26/h2-3,9-11,24H,1,4-8H2,(H,25,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309394 (4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-...) Show SMILES Cc1cc2n(c1)c(Cc1ccc(F)c(c1)C(=O)N1CCCNCC1)c[nH]c2=O Show InChI InChI=1S/C21H23FN4O2/c1-14-9-19-20(27)24-12-16(26(19)13-14)10-15-3-4-18(22)17(11-15)21(28)25-7-2-5-23-6-8-25/h3-4,9,11-13,23H,2,5-8,10H2,1H3,(H,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309395 (4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pyr...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cccn23)cc1C(=O)N1CCCNCC1 Show InChI InChI=1S/C20H21FN4O2/c21-17-5-4-14(11-15-13-23-19(26)18-3-1-9-25(15)18)12-16(17)20(27)24-8-2-6-22-7-10-24/h1,3-5,9,12-13,22H,2,6-8,10-11H2,(H,23,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309358 (6,7-dichloro-4-(4-fluoro-3-(4-(isoquinolin-3-yl)pi...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1cc2ccccc2cn1 Show InChI InChI=1S/C28H22Cl2FN5O2/c29-22-14-24-27(37)33-16-20(36(24)26(22)30)11-17-5-6-23(31)21(12-17)28(38)35-9-7-34(8-10-35)25-13-18-3-1-2-4-19(18)15-32-25/h1-6,12-16H,7-11H2,(H,33,37)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25330 (2-[4-(dimethylamino)oxan-4-yl]-N-[(4-fluorophenyl)...) Show SMILES CN(C)C1(CCOCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H25FN4O4/c1-24(2)20(8-10-29-11-9-20)19-23-15(16(26)18(28)25(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309368 (2-(4-(5-((6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,...) Show SMILES CN(C)C(=O)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F Show InChI InChI=1S/C23H22Cl2FN5O4/c1-28(2)22(34)23(35)30-7-5-29(6-8-30)21(33)15-10-13(3-4-17(15)26)9-14-12-27-20(32)18-11-16(24)19(25)31(14)18/h3-4,10-12H,5-9H2,1-2H3,(H,27,32)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309376 (6,7-dichloro-4-(4-fluoro-3-(4-isobutyrylpiperazine...) Show SMILES CC(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F Show InChI InChI=1S/C23H23Cl2FN4O3/c1-13(2)22(32)28-5-7-29(8-6-28)23(33)16-10-14(3-4-18(16)26)9-15-12-27-21(31)19-11-17(24)20(25)30(15)19/h3-4,10-13H,5-9H2,1-2H3,(H,27,31)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309222 (6,7-dichloro-4-(4-fluoro-3-(4-(2-methyl-2-(methyla...) Show SMILES CNC(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F Show InChI InChI=1S/C24H26Cl2FN5O3/c1-24(2,28-3)23(35)31-8-6-30(7-9-31)22(34)16-11-14(4-5-18(16)27)10-15-13-29-21(33)19-12-17(25)20(26)32(15)19/h4-5,11-13,28H,6-10H2,1-3H3,(H,29,33)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309354 (6,7-dichloro-4-(4-fluoro-3-(4-(methylamino)piperid...) Show SMILES CNC1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F Show InChI InChI=1S/C21H21Cl2FN4O2/c1-25-13-4-6-27(7-5-13)21(30)15-9-12(2-3-17(15)24)8-14-11-26-20(29)18-10-16(22)19(23)28(14)18/h2-3,9-11,13,25H,4-8H2,1H3,(H,26,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309387 (6,7-dichloro-4-(4-fluoro-3-(piperazine-1-carbonyl)...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCNCC1 Show InChI InChI=1S/C19H17Cl2FN4O2/c20-14-9-16-18(27)24-10-12(26(16)17(14)21)7-11-1-2-15(22)13(8-11)19(28)25-5-3-23-4-6-25/h1-2,8-10,23H,3-7H2,(H,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309369 (4-(5-((6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,2-a...) Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F Show InChI InChI=1S/C21H22Cl2FN5O4S/c1-26(2)34(32,33)28-7-5-27(6-8-28)21(31)15-10-13(3-4-17(15)24)9-14-12-25-20(30)18-11-16(22)19(23)29(14)18/h3-4,10-12H,5-9H2,1-2H3,(H,25,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309373 (6,7-dichloro-4-(4-fluoro-3-(4-picolinoylpiperazine...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)C(=O)c1ccccn1 Show InChI InChI=1S/C25H20Cl2FN5O3/c26-18-13-21-23(34)30-14-16(33(21)22(18)27)11-15-4-5-19(28)17(12-15)24(35)31-7-9-32(10-8-31)25(36)20-3-1-2-6-29-20/h1-6,12-14H,7-11H2,(H,30,34)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309367 (6,7-dichloro-4-(3-(4-(2-(dimethylamino)acetyl)pipe...) Show SMILES CN(C)CC(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F Show InChI InChI=1S/C23H24Cl2FN5O3/c1-28(2)13-20(32)29-5-7-30(8-6-29)23(34)16-10-14(3-4-18(16)26)9-15-12-27-22(33)19-11-17(24)21(25)31(15)19/h3-4,10-12H,5-9,13H2,1-2H3,(H,27,33)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309221 (6,7-dichloro-4-(4-fluoro-3-(1,8-diazaspiro[4.5]dec...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCC2(CCCN2)CC1 Show InChI InChI=1S/C23H23Cl2FN4O2/c24-17-12-19-21(31)27-13-15(30(19)20(17)25)10-14-2-3-18(26)16(11-14)22(32)29-8-5-23(6-9-29)4-1-7-28-23/h2-3,11-13,28H,1,4-10H2,(H,27,31)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309392 (4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-6,...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCCNCC1 Show InChI InChI=1S/C20H19Cl2FN4O2/c21-15-10-17-19(28)25-11-13(27(17)18(15)22)8-12-2-3-16(23)14(9-12)20(29)26-6-1-4-24-5-7-26/h2-3,9-11,24H,1,4-8H2,(H,25,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309353 (6,7-dichloro-4-(3-(4-(dimethylamino)piperidine-1-c...) Show SMILES CN(C)C1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F Show InChI InChI=1S/C22H23Cl2FN4O2/c1-27(2)14-5-7-28(8-6-14)22(31)16-10-13(3-4-18(16)25)9-15-12-26-21(30)19-11-17(23)20(24)29(15)19/h3-4,10-12,14H,5-9H2,1-2H3,(H,26,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309364 (6,7-dichloro-4-(4-fluoro-3-(4-(pyridin-2-yl)pipera...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C24H20Cl2FN5O2/c25-18-13-20-23(33)29-14-16(32(20)22(18)26)11-15-4-5-19(27)17(12-15)24(34)31-9-7-30(8-10-31)21-3-1-2-6-28-21/h1-6,12-14H,7-11H2,(H,29,33)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25329 (N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)N1CCOCC1 Show InChI InChI=1S/C20H25FN4O4/c1-20(2,25-8-10-29-11-9-25)19-23-15(16(26)18(28)24(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183217 (CHEMBL206522 | N-(2-chloro-4-sulfamoyl-phenyl)-2-[...) Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(Cl)ccc2Cl)c(Cl)c1 Show InChI InChI=1S/C15H11Cl3N6O3S2/c16-8-1-3-10(17)13(5-8)24-15(21-22-23-24)28-7-14(25)20-12-4-2-9(6-11(12)18)29(19,26)27/h1-6H,7H2,(H,20,25)(H2,19,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183196 (2-(1-mesityl-1H-tetrazol-5-ylthio)-N-(2-nitropheny...) Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccccc1[N+]([O-])=O |(-7.83,-15.14,;-7.5,-13.63,;-8.64,-12.59,;-8.3,-11.09,;-9.44,-10.05,;-6.84,-10.62,;-5.7,-11.65,;-4.23,-11.18,;-6.03,-13.17,;-6.51,-9.11,;-7.54,-7.96,;-6.77,-6.63,;-5.26,-6.95,;-5.11,-8.49,;-3.77,-9.26,;-2.44,-8.49,;-1.11,-9.26,;-1.11,-10.8,;.23,-8.5,;1.56,-9.27,;1.55,-10.81,;2.88,-11.58,;4.22,-10.81,;4.22,-9.27,;2.89,-8.5,;2.88,-6.95,;4.21,-6.18,;1.55,-6.18,)| Show InChI InChI=1S/C18H18N6O3S/c1-11-8-12(2)17(13(3)9-11)23-18(20-21-22-23)28-10-16(25)19-14-6-4-5-7-15(14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183190 (2-(1-(2-bromo-4-methylphenyl)-1H-tetrazol-5-ylthio...) Show SMILES Cc1ccc(c(Br)c1)-n1nnnc1SCC(=O)Nc1ccccc1[N+]([O-])=O Show InChI InChI=1S/C16H13BrN6O3S/c1-10-6-7-13(11(17)8-10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-14(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183199 (2-(1-(3-chloro-2-methylphenyl)-1H-tetrazol-5-ylthi...) Show SMILES Cc1c(Cl)cccc1-n1nnnc1SCC(=O)Nc1ccccc1[N+]([O-])=O Show InChI InChI=1S/C16H13ClN6O3S/c1-10-11(17)5-4-8-13(10)22-16(19-20-21-22)27-9-15(24)18-12-6-2-3-7-14(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22682 (Bicyclic pyrimidinone, 15b | N-[(4-fluorophenyl)me...) Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(=O)Cn1cccn1 Show InChI InChI=1S/C22H23FN6O4/c1-27(17(30)13-28-10-3-9-25-28)16-4-2-11-29-20(16)26-18(19(31)22(29)33)21(32)24-12-14-5-7-15(23)8-6-14/h3,5-10,16,31H,2,4,11-13H2,1H3,(H,24,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183200 (3-chloro-4-(2-(1-mesityl-1H-tetrazol-5-ylthio)acet...) Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)C(N)=O |(14.82,-23.12,;15.16,-21.62,;14.02,-20.58,;14.35,-19.07,;13.22,-18.03,;15.82,-18.61,;16.96,-19.64,;18.42,-19.17,;16.63,-21.15,;16.14,-17.1,;15.12,-15.95,;15.89,-14.61,;17.4,-14.94,;17.55,-16.47,;18.88,-17.25,;20.22,-16.48,;21.55,-17.25,;21.55,-18.79,;22.88,-16.48,;24.22,-17.26,;24.21,-18.8,;25.54,-19.57,;26.88,-18.8,;26.87,-17.25,;25.54,-16.49,;25.54,-14.95,;28.21,-19.57,;29.54,-18.8,;28.21,-21.11,)| Show InChI InChI=1S/C19H19ClN6O2S/c1-10-6-11(2)17(12(3)7-10)26-19(23-24-25-26)29-9-16(27)22-15-5-4-13(18(21)28)8-14(15)20/h4-8H,9H2,1-3H3,(H2,21,28)(H,22,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309372 (4-(3-(4-(1H-imidazole-2-carbonyl)piperazine-1-carb...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)C(=O)c1ncc[nH]1 Show InChI InChI=1S/C23H19Cl2FN6O3/c24-16-11-18-21(33)29-12-14(32(18)19(16)25)9-13-1-2-17(26)15(10-13)22(34)30-5-7-31(8-6-30)23(35)20-27-3-4-28-20/h1-4,10-12H,5-9H2,(H,27,28)(H,29,33)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309362 (6,7-dichloro-4-(4-fluoro-3-(4-(pyrimidin-2-yl)pipe...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncccn1 Show InChI InChI=1S/C23H19Cl2FN6O2/c24-17-12-19-21(33)29-13-15(32(19)20(17)25)10-14-2-3-18(26)16(11-14)22(34)30-6-8-31(9-7-30)23-27-4-1-5-28-23/h1-5,11-13H,6-10H2,(H,29,33)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309377 (6,7-dichloro-4-(4-fluoro-3-(4-propionylpiperazine-...) Show SMILES CCC(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F Show InChI InChI=1S/C22H21Cl2FN4O3/c1-2-19(30)27-5-7-28(8-6-27)22(32)15-10-13(3-4-17(15)25)9-14-12-26-21(31)18-11-16(23)20(24)29(14)18/h3-4,10-12H,2,5-9H2,1H3,(H,26,31)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309374 (6,7-dichloro-4-(3-(4-(cyclopentanecarbonyl)piperaz...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)C(=O)C1CCCC1 Show InChI InChI=1S/C25H25Cl2FN4O3/c26-19-13-21-23(33)29-14-17(32(21)22(19)27)11-15-5-6-20(28)18(12-15)25(35)31-9-7-30(8-10-31)24(34)16-3-1-2-4-16/h5-6,12-14,16H,1-4,7-11H2,(H,29,33)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22641 (2-{4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2...) Show SMILES CN(C)CC(=O)N1CCN(C)C(C1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C22H29FN6O4/c1-26(2)13-17(30)29-10-9-27(3)16(12-29)20-25-18(19(31)22(33)28(20)4)21(32)24-11-14-5-7-15(23)8-6-14/h5-8,16,31H,9-13H2,1-4H3,(H,24,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 50: 4953-75 (2007) Article DOI: 10.1021/jm0704705 BindingDB Entry DOI: 10.7270/Q2BZ64BS
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22673 (9-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]...) Show SMILES CN(Cc1ccccc1)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O Show InChI InChI=1S/C24H25FN4O3/c1-28(15-17-6-3-2-4-7-17)19-8-5-13-29-22(19)27-20(21(30)24(29)32)23(31)26-14-16-9-11-18(25)12-10-16/h2-4,6-7,9-12,19,30H,5,8,13-15H2,1H3,(H,26,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22670 (Bicyclic pyrimidinone, 9b | N-[(4-fluorophenyl)met...) Show SMILES Oc1c(nc2C(CCCn2c1=O)N1CCCCC1)C(=O)NCc1ccc(F)cc1 Show InChI InChI=1S/C21H25FN4O3/c22-15-8-6-14(7-9-15)13-23-20(28)17-18(27)21(29)26-12-4-5-16(19(26)24-17)25-10-2-1-3-11-25/h6-9,16,27H,1-5,10-13H2,(H,23,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.8	37
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183211 (CHEMBL205152 | N-(4-chloro-2-nitrophenyl)-2-(1-mes...) Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccc(Cl)cc1[N+]([O-])=O |(-7.25,-49.05,;-6.92,-47.54,;-8.05,-46.5,;-7.72,-45,;-8.86,-43.96,;-6.26,-44.53,;-5.12,-45.56,;-3.65,-45.09,;-5.45,-47.08,;-5.93,-43.02,;-6.96,-41.87,;-6.18,-40.54,;-4.68,-40.86,;-4.52,-42.4,;-3.19,-43.17,;-1.86,-42.4,;-.52,-43.17,;-.53,-44.71,;.81,-42.41,;2.14,-43.18,;2.14,-44.72,;3.47,-45.49,;4.8,-44.72,;6.14,-45.5,;4.8,-43.18,;3.47,-42.41,;3.47,-40.86,;4.8,-40.09,;2.13,-40.09,)| Show InChI InChI=1S/C18H17ClN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-14-5-4-13(19)8-15(14)25(27)28/h4-8H,9H2,1-3H3,(H,20,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183210 (2-(1-(2,5-dichlorophenyl)-1H-tetrazol-5-ylthio)-N-...) Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1cc(Cl)ccc1Cl Show InChI InChI=1S/C15H10Cl2N6O3S/c16-9-5-6-10(17)13(7-9)22-15(19-20-21-22)27-8-14(24)18-11-3-1-2-4-12(11)23(25)26/h1-7H,8H2,(H,18,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183193 (2-(1-(2,6-dichlorophenyl)-1H-tetrazol-5-ylthio)-N-...) Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1c(Cl)cccc1Cl |(6.73,-27,;5.4,-27.77,;4.07,-27,;5.41,-29.32,;6.74,-30.09,;6.74,-31.63,;5.4,-32.4,;4.07,-31.63,;4.08,-30.09,;2.75,-29.32,;1.41,-30.08,;1.41,-31.62,;.08,-29.31,;-1.25,-30.08,;-2.59,-29.31,;-2.74,-27.77,;-4.25,-27.45,;-5.02,-28.78,;-3.99,-29.93,;-4.32,-31.44,;-3.18,-32.47,;-1.71,-31.99,;-3.49,-33.97,;-4.97,-34.45,;-6.11,-33.41,;-5.78,-31.91,;-6.92,-30.87,)| Show InChI InChI=1S/C15H10Cl2N6O3S/c16-9-4-3-5-10(17)14(9)22-15(19-20-21-22)27-8-13(24)18-11-6-1-2-7-12(11)23(25)26/h1-7H,8H2,(H,18,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25337 (N-methyl-pyrimidinone derivative, 13 | {[2-(4-{[(4...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)C(O)=O Show InChI InChI=1S/C18H19FN4O6/c1-18(2,22-14(26)16(28)29)17-21-11(12(24)15(27)23(17)3)13(25)20-8-9-4-6-10(19)7-5-9/h4-7,24H,8H2,1-3H3,(H,20,25)(H,22,26)(H,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25343 (N-[2-(4-{[(4-fluoro-2-methanesulfonylphenyl)methyl...) Show SMILES CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c(=O)n1C Show InChI InChI=1S/C21H26FN5O7S/c1-21(2,25-17(30)19(32)26(3)4)20-24-14(15(28)18(31)27(20)5)16(29)23-10-11-7-8-12(22)9-13(11)35(6,33)34/h7-9,28H,10H2,1-6H3,(H,23,29)(H,25,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183201 (CHEMBL379722 | N-(2-chloro-4-sulfamoyl-phenyl)-2-[...) Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)S(N)(=O)=O |(15.06,-12.69,;15.39,-11.18,;14.25,-10.14,;14.59,-8.64,;13.45,-7.6,;16.05,-8.17,;17.19,-9.2,;18.66,-8.73,;16.86,-10.72,;16.38,-6.66,;15.35,-5.51,;16.12,-4.18,;17.63,-4.5,;17.78,-6.04,;19.12,-6.81,;20.45,-6.04,;21.78,-6.81,;21.78,-8.35,;23.12,-6.05,;24.45,-6.82,;24.44,-8.36,;25.77,-9.13,;27.11,-8.36,;27.11,-6.82,;25.78,-6.05,;25.77,-4.51,;28.44,-9.13,;29.77,-9.9,;27.67,-10.47,;29.22,-7.8,)| Show InChI InChI=1S/C18H19ClN6O3S2/c1-10-6-11(2)17(12(3)7-10)25-18(22-23-24-25)29-9-16(26)21-15-5-4-13(8-14(15)19)30(20,27)28/h4-8H,9H2,1-3H3,(H,21,26)(H2,20,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25352 (N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2...) Show SMILES Cc1nnc([nH]1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H22FN7O4/c1-10-23-15(27-26-10)17(31)25-20(2,3)19-24-13(14(29)18(32)28(19)4)16(30)22-9-11-5-7-12(21)8-6-11/h5-8,29H,9H2,1-4H3,(H,22,30)(H,25,31)(H,23,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309390 (4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-6,...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3c(Cl)cc(Cl)n23)cc1C(=O)N1CCCNCC1 Show InChI InChI=1S/C20H19Cl2FN4O2/c21-15-10-17(22)27-13(11-25-19(28)18(15)27)8-12-2-3-16(23)14(9-12)20(29)26-6-1-4-24-5-7-26/h2-3,9-11,24H,1,4-8H2,(H,25,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183207 (CHEMBL377010 | N-(2-chlorophenyl)-2-(1-mesityl-1H-...) Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccccc1Cl |(7.91,-30.7,;8.21,-29.19,;7.04,-28.18,;7.34,-26.66,;6.17,-25.65,;8.79,-26.15,;9.95,-27.16,;11.41,-26.65,;9.67,-28.68,;9.07,-24.63,;8.02,-23.51,;8.76,-22.16,;10.27,-22.45,;10.46,-23.98,;11.81,-24.72,;13.13,-23.92,;14.48,-24.66,;14.52,-26.2,;15.8,-23.86,;17.15,-24.6,;17.18,-26.14,;18.52,-26.88,;19.84,-26.08,;19.8,-24.53,;18.45,-23.8,;18.41,-22.26,)| Show InChI InChI=1S/C18H18ClN5OS/c1-11-8-12(2)17(13(3)9-11)24-18(21-22-23-24)26-10-16(25)20-15-7-5-4-6-14(15)19/h4-9H,10H2,1-3H3,(H,20,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50183198 (3-chloro-N-(3-(dimethylamino)propyl)-4-(2-(1-mesit...) Show SMILES CN(C)CCCNC(=O)c1ccc(NC(=O)CSc2nnnn2-c2c(C)cc(C)cc2C)c(Cl)c1 |(11.95,-30.47,;10.62,-29.7,;10.62,-28.16,;9.29,-30.47,;7.95,-29.7,;6.62,-30.47,;5.29,-29.7,;3.95,-30.47,;3.95,-32.01,;2.62,-29.7,;1.28,-30.47,;-.05,-29.69,;-.04,-28.15,;-1.37,-27.38,;-2.71,-28.15,;-2.71,-29.69,;-4.04,-27.38,;-5.38,-28.14,;-6.71,-27.37,;-6.86,-25.84,;-8.37,-25.51,;-9.14,-26.84,;-8.12,-28,;-8.44,-29.5,;-9.91,-29.97,;-11.04,-28.93,;-10.24,-31.48,;-9.1,-32.52,;-9.43,-34.02,;-7.63,-32.05,;-7.3,-30.54,;-5.84,-30.07,;1.28,-27.38,;1.28,-25.84,;2.62,-28.15,)| Show InChI InChI=1S/C24H30ClN7O2S/c1-15-11-16(2)22(17(3)12-15)32-24(28-29-30-32)35-14-21(33)27-20-8-7-18(13-19(20)25)23(34)26-9-6-10-31(4)5/h7-8,11-13H,6,9-10,14H2,1-5H3,(H,26,34)(H,27,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM27606 (2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]s...) Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1cccc2ccccc12 Show InChI InChI=1S/C19H14N6O3S/c26-18(20-15-9-3-4-10-17(15)25(27)28)12-29-19-21-22-23-24(19)16-11-5-7-13-6-1-2-8-14(13)16/h1-11H,12H2,(H,20,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
MRL Rome Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type Reverse Transcriptase				Bioorg Med Chem Lett 16: 2748-52 (2006) Article DOI: 10.1016/j.bmcl.2006.02.024 BindingDB Entry DOI: 10.7270/Q2D79B1R
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22696 ((9S)-9-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fl...) Show SMILES CN(C)S(=O)(=O)N(C)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O |r| Show InChI InChI=1S/C19H24FN5O5S/c1-23(2)31(29,30)24(3)14-5-4-10-25-17(14)22-15(16(26)19(25)28)18(27)21-11-12-6-8-13(20)9-7-12/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,21,27)/t14-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22694 (9-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fluorop...) Show SMILES CN(C)S(=O)(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O Show InChI InChI=1S/C19H24FN5O5S/c1-23(2)31(29,30)24(3)14-5-4-10-25-17(14)22-15(16(26)19(25)28)18(27)21-11-12-6-8-13(20)9-7-12/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,21,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-MRL					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 861-74 (2008) Article DOI: 10.1021/jm701164t BindingDB Entry DOI: 10.7270/Q2765CNT
					More data for this Ligand-Target Pair

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