Compile Data Set for Download or QSAR

Found 416 hits with Last Name = 'boueres' and Initial = 'jk'   

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))	BDBM50306179 (5-fluoro-2-(4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-2-4-13(5-3-10)21-9-11-6-12(17)7-14(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)	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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306173 (5-fluoro-2-(3-fluoro-4-((methylamino)methyl)phenyl...) Show SMILES CNCc1ccc(cc1F)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C16H14F2N4O/c1-20-7-9-2-3-12(6-14(9)18)22-8-10-4-11(17)5-13(16(19)23)15(10)21-22/h2-6,8,20H,7H2,1H3,(H2,19,23)	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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306184 (2-(3-fluoro-4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1F)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-5-6-12(7-14(10)17)21-9-11-3-2-4-13(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)	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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306168 (2-(4-(azetidine-3-carboxamido)-3-fluorophenyl)-5-f...) Show SMILES NC(=O)c1cc(F)cc2cn(nc12)-c1ccc(NC(=O)C2CNC2)c(F)c1 Show InChI InChI=1S/C18H15F2N5O2/c19-11-3-9-8-25(24-16(9)13(4-11)17(21)26)12-1-2-15(14(20)5-12)23-18(27)10-6-22-7-10/h1-5,8,10,22H,6-7H2,(H2,21,26)(H,23,27)	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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306186 (2-(3-methoxy-4-((methylamino)methyl)phenyl)-2H-ind...) Show SMILES CNCc1ccc(cc1OC)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C17H18N4O2/c1-19-9-11-6-7-13(8-15(11)23-2)21-10-12-4-3-5-14(17(18)22)16(12)20-21/h3-8,10,19H,9H2,1-2H3,(H2,18,22)	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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306171 (2-(4-(azetidine-3-carboxamido)phenyl)-5-fluoro-2H-...) Show SMILES NC(=O)c1cc(F)cc2cn(nc12)-c1ccc(NC(=O)C2CNC2)cc1 Show InChI InChI=1S/C18H16FN5O2/c19-12-5-10-9-24(23-16(10)15(6-12)17(20)25)14-3-1-13(2-4-14)22-18(26)11-7-21-8-11/h1-6,9,11,21H,7-8H2,(H2,20,25)(H,22,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia 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
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306187 (2-(4-((methylamino)methyl)-3-(trifluoromethyl)phen...) Show SMILES CNCc1ccc(cc1C(F)(F)F)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C17H15F3N4O/c1-22-8-10-5-6-12(7-14(10)17(18,19)20)24-9-11-3-2-4-13(16(21)25)15(11)23-24/h2-7,9,22H,8H2,1H3,(H2,21,25)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia 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
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306181 (5-chloro-2-(4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1)-n1cc2cc(Cl)cc(C(N)=O)c2n1 Show InChI InChI=1S/C16H15ClN4O/c1-19-8-10-2-4-13(5-3-10)21-9-11-6-12(17)7-14(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia 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
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306210 (2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-ca...) Show SMILES CNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H16N4O/c1-18-9-11-5-7-13(8-6-11)20-10-12-3-2-4-14(16(17)21)15(12)19-20/h2-8,10,18H,9H2,1H3,(H2,17,21)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia 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
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306170 (5-fluoro-2-(4-(1-methylazetidine-3-carboxamido)phe...) Show SMILES CN1CC(C1)C(=O)Nc1ccc(cc1)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C19H18FN5O2/c1-24-8-12(9-24)19(27)22-14-2-4-15(5-3-14)25-10-11-6-13(20)7-16(18(21)26)17(11)23-25/h2-7,10,12H,8-9H2,1H3,(H2,21,26)(H,22,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306167 (5-fluoro-2-(3-fluoro-4-(1-methylazetidine-3-carbox...) Show SMILES CN1CC(C1)C(=O)Nc1ccc(cc1F)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C19H17F2N5O2/c1-25-7-11(8-25)19(28)23-16-3-2-13(6-15(16)21)26-9-10-4-12(20)5-14(18(22)27)17(10)24-26/h2-6,9,11H,7-8H2,1H3,(H2,22,27)(H,23,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306174 (5-fluoro-2-(2-fluoro-4-((methylamino)methyl)phenyl...) Show SMILES CNCc1ccc(c(F)c1)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C16H14F2N4O/c1-20-7-9-2-3-14(13(18)4-9)22-8-10-5-11(17)6-12(16(19)23)15(10)21-22/h2-6,8,20H,7H2,1H3,(H2,19,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50168554 ((R)-7-{3-[2-Chloro-4-(1,1-dimethyl-propyl)-phenoxy...) Show SMILES CCC(C)(C)c1ccc(OCCCOc2ccc3CC[C@@](C)(Oc3c2)C(O)=O)c(Cl)c1 Show InChI InChI=1S/C25H31ClO5/c1-5-24(2,3)18-8-10-21(20(26)15-18)30-14-6-13-29-19-9-7-17-11-12-25(4,23(27)28)31-22(17)16-19/h7-10,15-16H,5-6,11-14H2,1-4H3,(H,27,28)/t25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against human PPARalpha				Bioorg Med Chem Lett 15: 3347-51 (2005) Article DOI: 10.1016/j.bmcl.2005.05.028 BindingDB Entry DOI: 10.7270/Q22N51TV
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306180 (4-fluoro-2-(4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1)-n1cc2c(F)ccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-2-4-11(5-3-10)21-9-13-14(17)7-6-12(16(18)22)15(13)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Homo sapiens (Human))	BDBM50143361 ((S)-N*4*-Acridin-9-yl-N*1*,N*1*-diethyl-heptane-1,...) Show SMILES CCC[C@@H](CCCN(CC)CC)Nc1c2ccccc2nc2ccccc12 Show InChI InChI=1S/C24H33N3/c1-4-12-19(13-11-18-27(5-2)6-3)25-24-20-14-7-9-16-22(20)26-23-17-10-8-15-21(23)24/h7-10,14-17,19H,4-6,11-13,18H2,1-3H3,(H,25,26)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]-gabapentin in human brain membrane (A710 membrane)				Bioorg Med Chem Lett 14: 1913-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.087 BindingDB Entry DOI: 10.7270/Q2HQ3ZBQ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306200 (2-(4-(2-(pyrrolidin-1-yl)acetamido)phenyl)-2H-inda...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(NC(=O)CN2CCCC2)cc1 Show InChI InChI=1S/C20H21N5O2/c21-20(27)17-5-3-4-14-12-25(23-19(14)17)16-8-6-15(7-9-16)22-18(26)13-24-10-1-2-11-24/h3-9,12H,1-2,10-11,13H2,(H2,21,27)(H,22,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306196 (2-(4-(1-methylpiperidine-4-carboxamido)phenyl)-2H-...) Show SMILES CN1CCC(CC1)C(=O)Nc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C21H23N5O2/c1-25-11-9-14(10-12-25)21(28)23-16-5-7-17(8-6-16)26-13-15-3-2-4-18(20(22)27)19(15)24-26/h2-8,13-14H,9-12H2,1H3,(H2,22,27)(H,23,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306192 (2-(4-(azetidine-3-carboxamido)phenyl)-2H-indazole-...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(NC(=O)C2CNC2)cc1 Show InChI InChI=1S/C18H17N5O2/c19-17(24)15-3-1-2-11-10-23(22-16(11)15)14-6-4-13(5-7-14)21-18(25)12-8-20-9-12/h1-7,10,12,20H,8-9H2,(H2,19,24)(H,21,25)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306209 (2-(4-(2-(dimethylamino)ethylcarbamoyl)phenyl)-2H-i...) Show SMILES CN(C)CCNC(=O)c1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C19H21N5O2/c1-23(2)11-10-21-19(26)13-6-8-15(9-7-13)24-12-14-4-3-5-16(18(20)25)17(14)22-24/h3-9,12H,10-11H2,1-2H3,(H2,20,25)(H,21,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306205 (2-(4-(pyridin-4-ylmethylcarbamoyl)phenyl)-2H-indaz...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C(=O)NCc1ccncc1 Show InChI InChI=1S/C21H17N5O2/c22-20(27)18-3-1-2-16-13-26(25-19(16)18)17-6-4-15(5-7-17)21(28)24-12-14-8-10-23-11-9-14/h1-11,13H,12H2,(H2,22,27)(H,24,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306185 (2-(3-hydroxy-4-((methylamino)methyl)phenyl)-2H-ind...) Show SMILES CNCc1ccc(cc1O)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H16N4O2/c1-18-8-10-5-6-12(7-14(10)21)20-9-11-3-2-4-13(16(17)22)15(11)19-20/h2-7,9,18,21H,8H2,1H3,(H2,17,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306169 ((R)-5-fluoro-2-(3-fluoro-4-(1-methylpiperidine-3-c...) Show SMILES CN1CCC[C@H](C1)C(=O)Nc1ccc(cc1F)-n1cc2cc(F)cc(C(N)=O)c2n1 |r| Show InChI InChI=1S/C21H21F2N5O2/c1-27-6-2-3-12(10-27)21(30)25-18-5-4-15(9-17(18)23)28-11-13-7-14(22)8-16(20(24)29)19(13)26-28/h4-5,7-9,11-12H,2-3,6,10H2,1H3,(H2,24,29)(H,25,30)/t12-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50168544 ((R)-7-[3-(2-Chloro-4-cyclohexyl-phenoxy)-propoxy]-...) Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(cc3Cl)C3CCCCC3)cc2O1)C(O)=O Show InChI InChI=1S/C27H33ClO5/c1-2-27(26(29)30)14-13-20-9-11-22(18-25(20)33-27)31-15-6-16-32-24-12-10-21(17-23(24)28)19-7-4-3-5-8-19/h9-12,17-19H,2-8,13-16H2,1H3,(H,29,30)/t27-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against human PPARalpha				Bioorg Med Chem Lett 15: 3347-51 (2005) Article DOI: 10.1016/j.bmcl.2005.05.028 BindingDB Entry DOI: 10.7270/Q22N51TV
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306201 (2-(4-(2-(dimethylamino)acetamido)phenyl)-2H-indazo...) Show SMILES CN(C)CC(=O)Nc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C18H19N5O2/c1-22(2)11-16(24)20-13-6-8-14(9-7-13)23-10-12-4-3-5-15(18(19)25)17(12)21-23/h3-10H,11H2,1-2H3,(H2,19,25)(H,20,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50168557 ((R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-...) Show SMILES CC(C)Cc1ccc(OCCCOc2ccc3CC[C@@](C)(Oc3c2)C(O)=O)c(Cl)c1 Show InChI InChI=1S/C24H29ClO5/c1-16(2)13-17-5-8-21(20(25)14-17)29-12-4-11-28-19-7-6-18-9-10-24(3,23(26)27)30-22(18)15-19/h5-8,14-16H,4,9-13H2,1-3H3,(H,26,27)/t24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against human PPARalpha				Bioorg Med Chem Lett 15: 3347-51 (2005) Article DOI: 10.1016/j.bmcl.2005.05.028 BindingDB Entry DOI: 10.7270/Q22N51TV
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306172 (5-fluoro-2-(4-(1-methylpiperidine-4-carboxamido)ph...) Show SMILES CN1CCC(CC1)C(=O)Nc1ccc(cc1)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C21H22FN5O2/c1-26-8-6-13(7-9-26)21(29)24-16-2-4-17(5-3-16)27-12-14-10-15(22)11-18(20(23)28)19(14)25-27/h2-5,10-13H,6-9H2,1H3,(H2,23,28)(H,24,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306193 ((S)-2-(4-(1-methylpyrrolidine-2-carboxamido)phenyl...) Show SMILES CN1CCC[C@H]1C(=O)Nc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 |r| Show InChI InChI=1S/C20H21N5O2/c1-24-11-3-6-17(24)20(27)22-14-7-9-15(10-8-14)25-12-13-4-2-5-16(19(21)26)18(13)23-25/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H2,21,26)(H,22,27)/t17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Homo sapiens (Human))	BDBM50143364 (CHEMBL57657 | N*4*-Acridin-9-yl-N*1*,N*1*-diethyl-...) Show SMILES CCCC(CCCN(CC)CC)Nc1c2ccccc2nc2ccccc12 Show InChI InChI=1S/C24H33N3/c1-4-12-19(13-11-18-27(5-2)6-3)25-24-20-14-7-9-16-22(20)26-23-17-10-8-15-21(23)24/h7-10,14-17,19H,4-6,11-13,18H2,1-3H3,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]-gabapentin in human brain membrane (A710 membrane)				Bioorg Med Chem Lett 14: 1913-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.087 BindingDB Entry DOI: 10.7270/Q2HQ3ZBQ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306190 (2-(4-((N-methylazetidine-3-carboxamido)methyl)phen...) Show SMILES CN(Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1)C(=O)C1CNC1 Show InChI InChI=1S/C20H21N5O2/c1-24(20(27)15-9-22-10-15)11-13-5-7-16(8-6-13)25-12-14-3-2-4-17(19(21)26)18(14)23-25/h2-8,12,15,22H,9-11H2,1H3,(H2,21,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306178 (6-fluoro-2-(4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1)-n1cc2ccc(F)c(C(N)=O)c2n1 Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-2-5-12(6-3-10)21-9-11-4-7-13(17)14(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306208 (2-(4-(2-(pyrrolidin-1-yl)ethylcarbamoyl)phenyl)-2H...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C21H23N5O2/c22-20(27)18-5-3-4-16-14-26(24-19(16)18)17-8-6-15(7-9-17)21(28)23-10-13-25-11-1-2-12-25/h3-9,14H,1-2,10-13H2,(H2,22,27)(H,23,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306199 (2-(4-(2-(piperidin-1-yl)acetamido)phenyl)-2H-indaz...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(NC(=O)CN2CCCCC2)cc1 Show InChI InChI=1S/C21H23N5O2/c22-21(28)18-6-4-5-15-13-26(24-20(15)18)17-9-7-16(8-10-17)23-19(27)14-25-11-2-1-3-12-25/h4-10,13H,1-3,11-12,14H2,(H2,22,28)(H,23,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306194 ((S)-2-(4-(1-methylpiperidine-3-carboxamido)phenyl)...) Show SMILES CN1CCC[C@@H](C1)C(=O)Nc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 |r| Show InChI InChI=1S/C21H23N5O2/c1-25-11-3-5-15(12-25)21(28)23-16-7-9-17(10-8-16)26-13-14-4-2-6-18(20(22)27)19(14)24-26/h2,4,6-10,13,15H,3,5,11-12H2,1H3,(H2,22,27)(H,23,28)/t15-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306183 (3-chloro-2-(4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1)-n1nc2c(cccc2c1Cl)C(N)=O Show InChI InChI=1S/C16H15ClN4O/c1-19-9-10-5-7-11(8-6-10)21-15(17)12-3-2-4-13(16(18)22)14(12)20-21/h2-8,19H,9H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306203 (2-(4-(1,4-diazepane-1-carbonyl)phenyl)-2H-indazole...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C(=O)N1CCCNCC1 Show InChI InChI=1S/C20H21N5O2/c21-19(26)17-4-1-3-15-13-25(23-18(15)17)16-7-5-14(6-8-16)20(27)24-11-2-9-22-10-12-24/h1,3-8,13,22H,2,9-12H2,(H2,21,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306189 (2-(4-((1-methylpiperidine-3-carboxamido)methyl)phe...) Show SMILES CN1CCCC(C1)C(=O)NCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C22H25N5O2/c1-26-11-3-5-17(13-26)22(29)24-12-15-7-9-18(10-8-15)27-14-16-4-2-6-19(21(23)28)20(16)25-27/h2,4,6-10,14,17H,3,5,11-13H2,1H3,(H2,23,28)(H,24,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306177 (4,5-difluoro-2-(4-((methylamino)methyl)phenyl)-2H-...) Show SMILES CNCc1ccc(cc1)-n1cc2c(F)c(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C16H14F2N4O/c1-20-7-9-2-4-10(5-3-9)22-8-12-14(18)13(17)6-11(16(19)23)15(12)21-22/h2-6,8,20H,7H2,1H3,(H2,19,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306166 (2-phenyl-2H-indazole-7-carboxamide | CHEMBL594298) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccccc1 Show InChI InChI=1S/C14H11N3O/c15-14(18)12-8-4-5-10-9-17(16-13(10)12)11-6-2-1-3-7-11/h1-9H,(H2,15,18)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306191 (2-(4-((N,1-dimethylpiperidine-3-carboxamido)methyl...) Show SMILES CN(Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1)C(=O)C1CCCN(C)C1 Show InChI InChI=1S/C23H27N5O2/c1-26-12-4-6-18(14-26)23(30)27(2)13-16-8-10-19(11-9-16)28-15-17-5-3-7-20(22(24)29)21(17)25-28/h3,5,7-11,15,18H,4,6,12-14H2,1-2H3,(H2,24,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Homo sapiens (Human))	BDBM50080153 ((1-Aminomethyl-cyclohexyl)-acetic acid | 2-(1-(ami...) Show SMILES NCC1(CC(O)=O)CCCCC1 Show InChI InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]-gabapentin in human brain membrane (A710 membrane)				Bioorg Med Chem Lett 14: 1913-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.087 BindingDB Entry DOI: 10.7270/Q2HQ3ZBQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50168543 ((R)-7-[3-(2-Chloro-4-cyclohexyl-phenoxy)-propoxy]-...) Show SMILES C[C@@]1(CCc2ccc(OCCCOc3ccc(cc3Cl)C3CCCCC3)cc2O1)C(O)=O Show InChI InChI=1S/C26H31ClO5/c1-26(25(28)29)13-12-19-8-10-21(17-24(19)32-26)30-14-5-15-31-23-11-9-20(16-22(23)27)18-6-3-2-4-7-18/h8-11,16-18H,2-7,12-15H2,1H3,(H,28,29)/t26-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against human PPARalpha				Bioorg Med Chem Lett 15: 3347-51 (2005) Article DOI: 10.1016/j.bmcl.2005.05.028 BindingDB Entry DOI: 10.7270/Q22N51TV
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50168555 ((R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-...) Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(CC(C)C)cc3Cl)cc2O1)C(O)=O Show InChI InChI=1S/C25H31ClO5/c1-4-25(24(27)28)11-10-19-7-8-20(16-23(19)31-25)29-12-5-13-30-22-9-6-18(14-17(2)3)15-21(22)26/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,27,28)/t25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against human PPARalpha				Bioorg Med Chem Lett 15: 3347-51 (2005) Article DOI: 10.1016/j.bmcl.2005.05.028 BindingDB Entry DOI: 10.7270/Q22N51TV
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306198 (2-(4-(2-morpholinoacetamido)phenyl)-2H-indazole-7-...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(NC(=O)CN2CCOCC2)cc1 Show InChI InChI=1S/C20H21N5O3/c21-20(27)17-3-1-2-14-12-25(23-19(14)17)16-6-4-15(5-7-16)22-18(26)13-24-8-10-28-11-9-24/h1-7,12H,8-11,13H2,(H2,21,27)(H,22,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306204 (2-(4-(pyridin-4-ylcarbamoyl)phenyl)-2H-indazole-7-...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C(=O)Nc1ccncc1 Show InChI InChI=1S/C20H15N5O2/c21-19(26)17-3-1-2-14-12-25(24-18(14)17)16-6-4-13(5-7-16)20(27)23-15-8-10-22-11-9-15/h1-12H,(H2,21,26)(H,22,23,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306195 ((R)-2-(4-(1-methylpiperidine-3-carboxamido)phenyl)...) Show SMILES CN1CCC[C@H](C1)C(=O)Nc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 |r| Show InChI InChI=1S/C21H23N5O2/c1-25-11-3-5-15(12-25)21(28)23-16-7-9-17(10-8-16)26-13-14-4-2-6-18(20(22)27)19(14)24-26/h2,4,6-10,13,15H,3,5,11-12H2,1H3,(H2,22,27)(H,23,28)/t15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50168572 ((R)-7-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-pro...) Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1)C(O)=O Show InChI InChI=1S/C22H22ClF3O6/c1-2-21(20(27)28)9-8-14-4-5-15(13-19(14)32-21)29-10-3-11-30-18-7-6-16(12-17(18)23)31-22(24,25)26/h4-7,12-13H,2-3,8-11H2,1H3,(H,27,28)/t21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against human PPARalpha				Bioorg Med Chem Lett 15: 3347-51 (2005) Article DOI: 10.1016/j.bmcl.2005.05.028 BindingDB Entry DOI: 10.7270/Q22N51TV
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306207 (2-(4-(2-(piperidin-1-yl)ethylcarbamoyl)phenyl)-2H-...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C(=O)NCCN1CCCCC1 Show InChI InChI=1S/C22H25N5O2/c23-21(28)19-6-4-5-17-15-27(25-20(17)19)18-9-7-16(8-10-18)22(29)24-11-14-26-12-2-1-3-13-26/h4-10,15H,1-3,11-14H2,(H2,23,28)(H,24,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Homo sapiens (Human))	BDBM50143345 (CHEMBL57487 | N*4*-Acridin-9-yl-N*1*,N*1*-diethyl-...) Show SMILES CCC(CCCN(CC)CC)Nc1c2ccccc2nc2ccccc12 Show InChI InChI=1S/C23H31N3/c1-4-18(12-11-17-26(5-2)6-3)24-23-19-13-7-9-15-21(19)25-22-16-10-8-14-20(22)23/h7-10,13-16,18H,4-6,11-12,17H2,1-3H3,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]-gabapentin in human brain membrane (A710 membrane)				Bioorg Med Chem Lett 14: 1913-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.087 BindingDB Entry DOI: 10.7270/Q2HQ3ZBQ
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50168567 ((R)-7-[3-(2-Chloro-4-isopropyl-phenoxy)-propoxy]-2...) Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(cc3Cl)C(C)C)cc2O1)C(O)=O Show InChI InChI=1S/C24H29ClO5/c1-4-24(23(26)27)11-10-17-6-8-19(15-22(17)30-24)28-12-5-13-29-21-9-7-18(16(2)3)14-20(21)25/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,26,27)/t24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against human PPARalpha				Bioorg Med Chem Lett 15: 3347-51 (2005) Article DOI: 10.1016/j.bmcl.2005.05.028 BindingDB Entry DOI: 10.7270/Q22N51TV
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50168560 ((R)-7-[3-(2-Chloro-4-cyclopentyl-phenoxy)-propoxy]...) Show SMILES C[C@@]1(CCc2ccc(OCCCOc3ccc(cc3Cl)C3CCCC3)cc2O1)C(O)=O Show InChI InChI=1S/C25H29ClO5/c1-25(24(27)28)12-11-18-7-9-20(16-23(18)31-25)29-13-4-14-30-22-10-8-19(15-21(22)26)17-5-2-3-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,27,28)/t25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against human PPARalpha				Bioorg Med Chem Lett 15: 3347-51 (2005) Article DOI: 10.1016/j.bmcl.2005.05.028 BindingDB Entry DOI: 10.7270/Q22N51TV
					More data for this Ligand-Target Pair

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