Compile Data Set for Download or QSAR

Found 332 hits with Last Name = 'fonsi' and Initial = 'm'   

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
Histone deacetylase 4 (Homo sapiens (Human))	BDBM25146 (2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...) Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r| Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 HDAC4				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM50258539 ((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...) Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 HDAC4				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents 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 HDAC4				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 5 (Homo sapiens (Human))	BDBM25146 (2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...) Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r| Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1	KEGG UniProtKB/SwissProt DrugBank 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 HDAC5				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 5 (Homo sapiens (Human))	BDBM50258539 ((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...) Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1	KEGG UniProtKB/SwissProt DrugBank 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 HDAC5				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 5 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents 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 HDAC5				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 7 (Homo sapiens (Human))	BDBM25146 (2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...) Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r| Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 HDAC7				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB 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 HDAC8				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 7 (Homo sapiens (Human))	BDBM50258539 ((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...) Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 HDAC7				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 7 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB 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 HDAC7				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 8 (Homo sapiens (Human))	BDBM25146 (2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...) Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r| Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 HDAC8				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50258539 ((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...) Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 HDAC8				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316229 (2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2H-indazole...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CNCCc2c1 Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-13-10-21(20-16(13)15)14-5-4-12-9-19-7-6-11(12)8-14/h1-5,8,10,19H,6-7,9H2,(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 Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316242 (2-(4-(piperidin-1-ylmethyl)phenyl)-2H-indazole-7-c...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCCCC2)cc1 Show InChI InChI=1S/C20H22N4O/c21-20(25)18-6-4-5-16-14-24(22-19(16)18)17-9-7-15(8-10-17)13-23-11-2-1-3-12-23/h4-10,14H,1-3,11-13H2,(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	1.90	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258324 ((S)-1-methyl-N-(7-oxo-1-(5-(quinolin-6-yl)-1H-imid...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1ccc2ncccc2c1 |r| Show InChI InChI=1S/C27H35N5O2/c1-19(33)7-4-3-5-9-24(31-27(34)20-12-15-32(2)16-13-20)26-29-18-25(30-26)22-10-11-23-21(17-22)8-6-14-28-23/h6,8,10-11,14,17-18,20,24H,3-5,7,9,12-13,15-16H2,1-2H3,(H,29,30)(H,31,34)/t24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 human C-terminal FLAG-tagged HDAC1 in HEK293 cells				J Med Chem 52: 3453-6 (2009) Article DOI: 10.1021/jm9004303 BindingDB Entry DOI: 10.7270/Q2Q24044
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316237 (2-(4-{[(2-Fluoroethyl)amino]methyl}phenyl)-2H-inda...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CNCCF)cc1 Show InChI InChI=1S/C17H17FN4O/c18-8-9-20-10-12-4-6-14(7-5-12)22-11-13-2-1-3-15(17(19)23)16(13)21-22/h1-7,11,20H,8-10H2,(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	2.10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM50316226 ((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r| Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP2 by trichloroacetic acid precipitation assay				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316230 (2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-indazole...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CCNCc2c1 Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-12-10-21(20-16(12)15)14-5-4-11-6-7-19-9-13(11)8-14/h1-5,8,10,19H,6-7,9H2,(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	2.20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316225 ((R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@H]1CCCNC1 |r| Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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 Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316228 (2-(4-(pyrrolidin-2-yl)phenyl)-2H-indazole-7-carbox...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C1CCCN1 Show InChI InChI=1S/C18H18N4O/c19-18(23)15-4-1-3-13-11-22(21-17(13)15)14-8-6-12(7-9-14)16-5-2-10-20-16/h1,3-4,6-9,11,16,20H,2,5,10H2,(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	3.10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316226 ((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r| Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316225 ((R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@H]1CCCNC1 |r| Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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 Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316234 (2-(4-(1-(methylamino)ethyl)phenyl)-2H-indazole-7-c...) Show SMILES CNC(C)c1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C17H18N4O/c1-11(19-2)12-6-8-14(9-7-12)21-10-13-4-3-5-15(17(18)22)16(13)20-21/h3-11,19H,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	3.70	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316244 (2-(4-((dimethylamino)methyl)phenyl)-2H-indazole-7-...) Show SMILES CN(C)Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C17H18N4O/c1-20(2)10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)19-21/h3-9,11H,10H2,1-2H3,(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	3.70	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					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	3.80	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349262 (CHEMBL1807225 | CHEMBL1813106) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258577 ((S)-1-methyl-N-(7-oxo-1-(5-(quinolin-3-yl)-1H-imid...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1cnc2ccccc2c1 |r| Show InChI InChI=1S/C27H35N5O2/c1-19(33)8-4-3-5-11-24(31-27(34)20-12-14-32(2)15-13-20)26-29-18-25(30-26)22-16-21-9-6-7-10-23(21)28-17-22/h6-7,9-10,16-18,20,24H,3-5,8,11-15H2,1-2H3,(H,29,30)(H,31,34)/t24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 human C-terminal FLAG-tagged HDAC1 in HEK293 cells				J Med Chem 52: 3453-6 (2009) Article DOI: 10.1021/jm9004303 BindingDB Entry DOI: 10.7270/Q2Q24044
					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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316238 (2-{4-[(Ethylamino)methyl]phenyl}-2H-indazole-7-car...) Show SMILES CCNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C17H18N4O/c1-2-19-10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)20-21/h3-9,11,19H,2,10H2,1H3,(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	4.30	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316243 (2-[4-(Pyrrolidin-1-ylmethyl)phenyl]-2H-indazole-7-...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCCC2)cc1 Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-3-4-15-13-23(21-18(15)17)16-8-6-14(7-9-16)12-22-10-1-2-11-22/h3-9,13H,1-2,10-12H2,(H2,20,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352268 (CHEMBL1822467) Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1 Show InChI InChI=1S/C26H36N8O2/c1-31-21-10-4-3-9-20(21)28-23(31)22-29-25(36-30-22)33-17-15-32(16-18-33)24(35)27-19-26(11-5-6-12-26)34-13-7-2-8-14-34/h3-4,9-10H,2,5-8,11-19H2,1H3,(H,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350335 (CHEMBL1813107) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(c1)C#N |r| Show InChI InChI=1S/C28H24N6O3/c29-16-18-6-4-9-20(14-18)25-22(10-5-11-30-25)31-27(36)32-12-13-33-24(17-32)26(35)34(28(33)37)23-15-21(23)19-7-2-1-3-8-19/h1-11,14,21,23,35H,12-13,15,17H2,(H,31,36)/t21-,23+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					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
Smoothened homolog (Homo sapiens (Human))	BDBM50349262 (CHEMBL1807225 | CHEMBL1813106) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					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...)	BDBM22671 (Bicyclic pyrimidinone, 10b | N-[(4-fluorophenyl)me...) Show SMILES Oc1c(nc2C(CCCn2c1=O)N1CCOCC1)C(=O)NCc1ccc(F)cc1 Show InChI InChI=1S/C20H23FN4O4/c21-14-5-3-13(4-6-14)12-22-19(27)16-17(26)20(28)25-7-1-2-15(18(25)23-16)24-8-10-29-11-9-24/h3-6,15,26H,1-2,7-12H2,(H,22,27)	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	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...)	BDBM22676 (Bicyclic pyrimidinone, 12b | N-[(4-fluorophenyl)me...) Show SMILES Oc1c(nc2CCCCn2c1=O)C(=O)NCc1ccc(F)cc1 Show InChI InChI=1S/C16H16FN3O3/c17-11-6-4-10(5-7-11)9-18-15(22)13-14(21)16(23)20-8-2-1-3-12(20)19-13/h4-7,21H,1-3,8-9H2,(H,18,22)	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	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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316231 (2-(3-((methylamino)methyl)phenyl)-2H-indazole-7-ca...) Show SMILES CNCc1cccc(c1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H16N4O/c1-18-9-11-4-2-6-13(8-11)20-10-12-5-3-7-14(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	5.30	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316239 (2-(4-(((2-(dimethylamino)ethyl)(methyl)amino)methy...) Show SMILES CN(C)CCN(C)Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C20H25N5O/c1-23(2)11-12-24(3)13-15-7-9-17(10-8-15)25-14-16-5-4-6-18(20(21)26)19(16)22-25/h4-10,14H,11-13H2,1-3H3,(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	5.90	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50352268 (CHEMBL1822467) Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1 Show InChI InChI=1S/C26H36N8O2/c1-31-21-10-4-3-9-20(21)28-23(31)22-29-25(36-30-22)33-17-15-32(16-18-33)24(35)27-19-26(11-5-6-12-26)34-13-7-2-8-14-34/h3-4,9-10H,2,5-8,11-19H2,1H3,(H,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350339 (CHEMBL1813111) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r| Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22699 (Bicyclic pyrimidinone, 23c | N-[(4-fluorophenyl)me...) Show SMILES CN1CCCN(C2CCCCn3c2nc(C(=O)NCc2ccc(F)cc2)c(O)c3=O)S1(=O)=O Show InChI InChI=1S/C21H26FN5O5S/c1-25-10-4-12-27(33(25,31)32)16-5-2-3-11-26-19(16)24-17(18(28)21(26)30)20(29)23-13-14-6-8-15(22)9-7-14/h6-9,16,28H,2-5,10-13H2,1H3,(H,23,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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-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...)	BDBM22679 (Bicyclic pyrimidinone, 13b | N-[(4-fluorophenyl)me...) Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(C)=O Show InChI InChI=1S/C19H21FN4O4/c1-11(25)23(2)14-4-3-9-24-17(14)22-15(16(26)19(24)28)18(27)21-10-12-5-7-13(20)8-6-12/h5-8,14,26H,3-4,9-10H2,1-2H3,(H,21,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	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...)	BDBM22687 (Bicyclic pyrimidinone, 18b | N-[(4-fluorophenyl)me...) Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(=O)CS(C)(=O)=O Show InChI InChI=1S/C20H23FN4O6S/c1-24(15(26)11-32(2,30)31)14-4-3-9-25-18(14)23-16(17(27)20(25)29)19(28)22-10-12-5-7-13(21)8-6-12/h5-8,14,27H,3-4,9-11H2,1-2H3,(H,22,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316235 (2-(4-((isopropylamino)methyl)phenyl)-2H-indazole-7...) Show SMILES CC(C)NCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C18H20N4O/c1-12(2)20-10-13-6-8-15(9-7-13)22-11-14-4-3-5-16(18(19)23)17(14)21-22/h3-9,11-12,20H,10H2,1-2H3,(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	6.70	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350339 (CHEMBL1813111) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r| Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM22666 (8-(dimethylamino)-N-[(4-fluorophenyl)methyl]-3-hyd...) Show SMILES CN(C)C1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O Show InChI InChI=1S/C17H19FN4O3/c1-21(2)12-7-8-22-15(12)20-13(14(23)17(22)25)16(24)19-9-10-3-5-11(18)6-4-10/h3-6,12,23H,7-9H2,1-2H3,(H,19,24)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	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...)	BDBM22685 ((9R)-9-[2-(dimethylsulfamoyl)-N-methylacetamido]-N...) Show SMILES CN(C)S(=O)(=O)CC(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O |r| Show InChI InChI=1S/C21H26FN5O6S/c1-25(2)34(32,33)12-16(28)26(3)15-5-4-10-27-19(15)24-17(18(29)21(27)31)20(30)23-11-13-6-8-14(22)9-7-13/h6-9,15,29H,4-5,10-12H2,1-3H3,(H,23,30)/t15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	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

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