Compile Data Set for Download or QSAR

Found 121 hits with Last Name = 'gonzalez paz' and Initial = 'o'   

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
Estrogen receptor beta (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB 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 Binding affinity to human ER beta				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to human ER alpha				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
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
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
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
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...)	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
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...)	BDBM25350 (N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imid...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1cnc[nH]1 Show InChI InChI=1S/C20H21FN6O4/c1-20(2,26-16(29)13-9-22-10-24-13)19-25-14(15(28)18(31)27(19)3)17(30)23-8-11-4-6-12(21)7-5-11/h4-7,9-10,28H,8H2,1-3H3,(H,22,24)(H,23,30)(H,26,29)	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	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...)	BDBM25331 (2-(2-acetamidopropan-2-yl)-N-[(4-fluorophenyl)meth...) Show SMILES CC(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C18H21FN4O4/c1-10(24)22-18(2,3)17-21-13(14(25)16(27)23(17)4)15(26)20-9-11-5-7-12(19)8-6-11/h5-8,25H,9H2,1-4H3,(H,20,26)(H,22,24)	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
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...)	BDBM25348 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1cnco1 Show InChI InChI=1S/C20H20FN5O5/c1-20(2,25-16(28)13-9-22-10-31-13)19-24-14(15(27)18(30)26(19)3)17(29)23-8-11-4-6-12(21)7-5-11/h4-7,9-10,27H,8H2,1-3H3,(H,23,29)(H,25,28)	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
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...)	BDBM25347 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1ncccn1 Show InChI InChI=1S/C21H21FN6O4/c1-21(2,27-18(31)16-23-9-4-10-24-16)20-26-14(15(29)19(32)28(20)3)17(30)25-11-12-5-7-13(22)8-6-12/h4-10,29H,11H2,1-3H3,(H,25,30)(H,27,31)	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
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...)	BDBM25349 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1cscn1 Show InChI InChI=1S/C20H20FN5O4S/c1-20(2,25-16(28)13-9-31-10-23-13)19-24-14(15(27)18(30)26(19)3)17(29)22-8-11-4-6-12(21)7-5-11/h4-7,9-10,27H,8H2,1-3H3,(H,22,29)(H,25,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	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...)	BDBM25332 (N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(2-methanes...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NS(C)(=O)=O Show InChI InChI=1S/C17H21FN4O5S/c1-17(2,21-28(4,26)27)16-20-12(13(23)15(25)22(16)3)14(24)19-9-10-5-7-11(18)8-6-10/h5-8,21,23H,9H2,1-4H3,(H,19,24)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258369 ((S)-1-methyl-N-(7-oxo-1-(5-(quinoxalin-2-yl)-1H-im...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cnc2ccccc2n1 |r| Show InChI InChI=1S/C24H30N6O2/c1-16(31)8-4-3-5-11-20(29-24(32)17-14-30(2)15-17)23-26-13-22(28-23)21-12-25-18-9-6-7-10-19(18)27-21/h6-7,9-10,12-13,17,20H,3-5,8,11,14-15H2,1-2H3,(H,26,28)(H,29,32)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258578 ((S)-N-(1-(5-(2-fluoroquinolin-3-yl)-1H-imidazol-2-...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1F |r| Show InChI InChI=1S/C25H30FN5O2/c1-16(32)8-4-3-5-11-21(30-25(33)18-14-31(2)15-18)24-27-13-22(29-24)19-12-17-9-6-7-10-20(17)28-23(19)26/h6-7,9-10,12-13,18,21H,3-5,8,11,14-15H2,1-2H3,(H,27,29)(H,30,33)/t21-/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	8	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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258576 ((S)-N-(1-(5-(isoquinolin-3-yl)-1H-imidazol-2-yl)-7...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1cc2ccccc2cn1 |r| Show InChI InChI=1S/C27H35N5O2/c1-19(33)8-4-3-5-11-23(31-27(34)20-12-14-32(2)15-13-20)26-29-18-25(30-26)24-16-21-9-6-7-10-22(21)17-28-24/h6-7,9-10,16-18,20,23H,3-5,8,11-15H2,1-2H3,(H,29,30)(H,31,34)/t23-/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	8	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...)	BDBM25344 (N-[2-(4-{[(3-chloro-4-fluorophenyl)methyl]carbamoy...) Show SMILES CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C Show InChI InChI=1S/C20H23ClFN5O5/c1-20(2,25-16(30)18(32)26(3)4)19-24-13(14(28)17(31)27(19)5)15(29)23-9-10-6-7-12(22)11(21)8-10/h6-8,28H,9H2,1-5H3,(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	9	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...)	BDBM25335 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H24FN5O5/c1-20(2,24-16(29)18(31)25(3)4)19-23-13(14(27)17(30)26(19)5)15(28)22-10-11-6-8-12(21)9-7-11/h6-9,27H,10H2,1-5H3,(H,22,28)(H,24,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	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
Histone deacetylase 1 (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	11	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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258574 ((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C29H38N4O2/c1-3-25(34)11-5-4-6-12-26(32-29(35)22-15-17-33(2)18-16-22)28-30-20-27(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,26H,3-6,11-12,15-18H2,1-2H3,(H,30,31)(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	12	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...)	BDBM25334 (2-{2-[(dimethylsulfamoyl)amino]propan-2-yl}-N-[(4-...) Show SMILES CN(C)S(=O)(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C18H24FN5O5S/c1-18(2,22-30(28,29)23(3)4)17-21-13(14(25)16(27)24(17)5)15(26)20-10-11-6-8-12(19)9-7-11/h6-9,22,25H,10H2,1-5H3,(H,20,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	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
Estrogen receptor (Homo sapiens (Human))	BDBM50194081 (9a-benzyl-7-hydroxy-4-methyl-1,2,9,9a-tetrahydro-3...) Show SMILES CC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O |c:1| Show InChI InChI=1S/C21H20O2/c1-14-19(23)9-10-21(12-15-5-3-2-4-6-15)13-16-11-17(22)7-8-18(16)20(14)21/h2-8,11,22H,9-10,12-13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25351 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	15	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...)	BDBM25336 (N-methyl-pyrimidinone derivative, 12 | methyl 0-{[...) Show SMILES COC(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C19H21FN4O6/c1-19(2,23-15(27)17(29)30-4)18-22-12(13(25)16(28)24(18)3)14(26)21-9-10-5-7-11(20)8-6-10/h5-8,25H,9H2,1-4H3,(H,21,26)(H,23,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	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...)	BDBM25346 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1cccnn1 Show InChI InChI=1S/C21H21FN6O4/c1-21(2,26-17(30)14-5-4-10-24-27-14)20-25-15(16(29)19(32)28(20)3)18(31)23-11-12-6-8-13(22)9-7-12/h4-10,29H,11H2,1-3H3,(H,23,31)(H,26,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	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...)	BDBM25338 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES CN(C)C(=O)C(=O)N(C)C(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C21H26FN5O5/c1-21(2,27(6)19(32)18(31)25(3)4)20-24-14(15(28)17(30)26(20)5)16(29)23-11-12-7-9-13(22)10-8-12/h7-10,28H,11H2,1-6H3,(H,23,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258366 ((S)-N-(1-(5-(4-methoxyquinolin-2-yl)-1H-imidazol-2...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)CCN1CCN(C)CC1)c1ncc([nH]1)-c1cc(OC)c2ccccc2n1 |r| Show InChI InChI=1S/C29H40N6O3/c1-21(36)9-5-4-6-12-24(32-28(37)13-14-35-17-15-34(2)16-18-35)29-30-20-26(33-29)25-19-27(38-3)22-10-7-8-11-23(22)31-25/h7-8,10-11,19-20,24H,4-6,9,12-18H2,1-3H3,(H,30,33)(H,32,37)/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	17	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...)	BDBM25333 (2-{2-[(dimethylcarbamoyl)amino]propan-2-yl}-N-[(4-...) Show SMILES CN(C)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C19H24FN5O4/c1-19(2,23-18(29)24(3)4)17-22-13(14(26)16(28)25(17)5)15(27)21-10-11-6-8-12(20)9-7-11/h6-9,26H,10H2,1-5H3,(H,21,27)(H,23,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	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...)	BDBM25345 (N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-ox...) Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1ccccn1 Show InChI InChI=1S/C22H22FN5O4/c1-22(2,27-18(30)15-6-4-5-11-24-15)21-26-16(17(29)20(32)28(21)3)19(31)25-12-13-7-9-14(23)10-8-13/h4-11,29H,12H2,1-3H3,(H,25,31)(H,27,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	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...)	BDBM25339 (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)NC(=O)C(=O)N1CCOCC1 Show InChI InChI=1S/C22H26FN5O6/c1-22(2,26-18(31)20(33)28-8-10-34-11-9-28)21-25-15(16(29)19(32)27(21)3)17(30)24-12-13-4-6-14(23)7-5-13/h4-7,29H,8-12H2,1-3H3,(H,24,30)(H,26,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	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...)	BDBM25342 (N-methyl-pyrimidinone derivative, 18) Show SMILES COc1cccc(CNC(=O)c2nc(n(C)c(=O)c2O)C(C)(C)NC(=O)C(=O)N(C)C)c1OC Show InChI InChI=1S/C22H29N5O7/c1-22(2,25-18(30)20(32)26(3)4)21-24-14(15(28)19(31)27(21)5)17(29)23-11-12-9-8-10-13(33-6)16(12)34-7/h8-10,28H,11H2,1-7H3,(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	21	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
Estrogen receptor (Homo sapiens (Human))	BDBM50194087 (1-{2-[4-(9a-benzyl-7-hydroxy-3-oxo-2,3,9,9a-tetrah...) Show SMILES Oc1ccc2C3=C(C(=O)CCC3(Cc3ccccc3)Cc2c1)c1ccc(OCCN2CCCCC2)cc1 |t:5| Show InChI InChI=1S/C33H35NO3/c35-27-11-14-29-26(21-27)23-33(22-24-7-3-1-4-8-24)16-15-30(36)31(32(29)33)25-9-12-28(13-10-25)37-20-19-34-17-5-2-6-18-34/h1,3-4,7-14,21,35H,2,5-6,15-20,22-23H2	PDB UniProtKB/SwissProt 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 Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194080 (9a-(4-chlorobenzyl)-7-hydroxy-4-methyl-1,2,9,9a-te...) Show SMILES CC1=C2c3ccc(O)cc3CC2(Cc2ccc(Cl)cc2)CCC1=O |c:1| Show InChI InChI=1S/C21H19ClO2/c1-13-19(24)8-9-21(11-14-2-4-16(22)5-3-14)12-15-10-17(23)6-7-18(15)20(13)21/h2-7,10,23H,8-9,11-12H2,1H3	PDB UniProtKB/SwissProt 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 Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258575 ((S)-1-methyl-N-(7-oxo-1-(5-(quinolin-2-yl)-1H-imid...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2n1 |r| Show InChI InChI=1S/C28H37N5O2/c1-3-22(34)10-5-4-6-12-25(32-28(35)21-15-17-33(2)18-16-21)27-29-19-26(31-27)24-14-13-20-9-7-8-11-23(20)30-24/h7-9,11,13-14,19,21,25H,3-6,10,12,15-18H2,1-2H3,(H,29,31)(H,32,35)/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	22	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
Estrogen receptor (Homo sapiens (Human))	BDBM50194091 (4-{2-[4-(9a-benzyl-7-hydroxy-3-oxo-2,3,9,9a-tetrah...) Show SMILES Oc1ccc2C3=C(C(=O)CCC3(Cc3ccccc3)Cc2c1)c1ccc(OCCN2CCOCC2)cc1 |t:5| Show InChI InChI=1S/C32H33NO4/c34-26-8-11-28-25(20-26)22-32(21-23-4-2-1-3-5-23)13-12-29(35)30(31(28)32)24-6-9-27(10-7-24)37-19-16-33-14-17-36-18-15-33/h1-11,20,34H,12-19,21-22H2	PDB UniProtKB/SwissProt 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 Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194088 (9a-benzyl-4-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H...) Show SMILES CCCCC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O |c:4| Show InChI InChI=1S/C24H26O2/c1-2-3-9-21-22(26)12-13-24(15-17-7-5-4-6-8-17)16-18-14-19(25)10-11-20(18)23(21)24/h4-8,10-11,14,25H,2-3,9,12-13,15-16H2,1H3	PDB UniProtKB/SwissProt 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 Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25340 (N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2...) Show SMILES CN1CCN(CC1)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C23H29FN6O5/c1-23(2,27-19(33)21(35)30-11-9-28(3)10-12-30)22-26-16(17(31)20(34)29(22)4)18(32)25-13-14-5-7-15(24)8-6-14/h5-8,31H,9-13H2,1-4H3,(H,25,32)(H,27,33)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	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
Estrogen receptor (Homo sapiens (Human))	BDBM50194075 (9a-(4-chlorobenzyl)-7-hydroxy-4-[4-(2-piperidin-1-...) Show SMILES Oc1ccc2C3=C(C(=O)CCC3(Cc3ccc(Cl)cc3)Cc2c1)c1ccc(OCCN2CCCCC2)cc1 |t:5| Show InChI InChI=1S/C33H34ClNO3/c34-26-8-4-23(5-9-26)21-33-15-14-30(37)31(32(33)29-13-10-27(36)20-25(29)22-33)24-6-11-28(12-7-24)38-19-18-35-16-2-1-3-17-35/h4-13,20,36H,1-3,14-19,21-22H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194084 (9a-benzyl-7-hydroxy-4-(4-hydroxyphenyl)-1,2,9,9a-t...) Show SMILES Oc1ccc(cc1)C1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O |c:8| Show InChI InChI=1S/C26H22O3/c27-20-8-6-18(7-9-20)24-23(29)12-13-26(15-17-4-2-1-3-5-17)16-19-14-21(28)10-11-22(19)25(24)26/h1-11,14,27-28H,12-13,15-16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258325 ((S)-N-(1-(5-(4-methoxyquinolin-2-yl)-1H-imidazol-2...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1cc(OC)c2ccccc2n1 |r| Show InChI InChI=1S/C28H37N5O3/c1-19(34)9-5-4-6-12-23(32-28(35)20-13-15-33(2)16-14-20)27-29-18-25(31-27)24-17-26(36-3)21-10-7-8-11-22(21)30-24/h7-8,10-11,17-18,20,23H,4-6,9,12-16H2,1-3H3,(H,29,31)(H,32,35)/t23-/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	30	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
Histone deacetylase 1 (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 PDB Article PubMed	n/a	n/a	30	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				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258368 ((S)-1-methyl-N-(7-oxo-1-(5-(quinoxalin-6-yl)-1H-im...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1ccc2nccnc2c1 |r| Show InChI InChI=1S/C24H30N6O2/c1-16(31)6-4-3-5-7-20(29-24(32)18-14-30(2)15-18)23-27-13-22(28-23)17-8-9-19-21(12-17)26-11-10-25-19/h8-13,18,20H,3-7,14-15H2,1-2H3,(H,27,28)(H,29,32)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	39	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
Estrogen receptor (Homo sapiens (Human))	BDBM50194076 (2-[4-(9a-benzyl-7-hydroxy-3-oxo-2,3,9,9a-tetrahydr...) Show SMILES CN(C)CCOc1ccc(cc1)C1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O |c:13| Show InChI InChI=1S/C30H31NO3/c1-31(2)16-17-34-25-11-8-22(9-12-25)28-27(33)14-15-30(19-21-6-4-3-5-7-21)20-23-18-24(32)10-13-26(23)29(28)30/h3-13,18,32H,14-17,19-20H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Histone deacetylase 6 (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 Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal FLAG-tagged HDAC6 expressed in mammalian 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
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50258326 ((S)-3-(dimethylamino)-N-(1-(5-(4-methoxyquinolin-2...) Show SMILES CCC(=O)CCCCC[C@H](NC(=O)CCN(C)C)c1ncc([nH]1)-c1cc(OC)c2ccccc2n1 |r| Show InChI InChI=1S/C26H35N5O3/c1-18(32)10-6-5-7-13-21(29-25(33)14-15-31(2)3)26-27-17-23(30-26)22-16-24(34-4)19-11-8-9-12-20(19)28-22/h8-9,11-12,16-17,21H,5-7,10,13-15H2,1-4H3,(H,27,30)(H,29,33)/t21-/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	51	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
Histone deacetylase 3 (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 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 Article PubMed	n/a	n/a	57	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 HDAC3 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
Estrogen receptor (Homo sapiens (Human))	BDBM50194077 (9a-(4-fluorobenzyl)-6-methyl-8,9,9a,10-tetrahydroi...) Show SMILES CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccc(F)cc2)CCC1=O |c:1| Show InChI InChI=1S/C22H19FN2O/c1-13-20(26)8-9-22(10-14-2-4-15(23)5-3-14)11-17-16(21(13)22)6-7-19-18(17)12-24-25-19/h2-7,12H,8-11H2,1H3,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair

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