Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 23   

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
Peregrin (Homo sapiens (Human))	BDBM50157570 (4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-meth...) Show SMILES COc1cc(ccc1S(=O)(=O)Nc1ccc2n(C)c(=O)c(C)cc2c1)C#N Show InChI InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	114	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peregrin (Homo sapiens (Human))	BDBM50032927 (CHEMBL3356143 | N-[2,3-Dihydro-1,3-dimethyl-2-oxo-...) Show SMILES COc1ccccc1C(=O)Nc1cc2n(C)c(=O)n(C)c2cc1N1CCCC1 Show InChI InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	172	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peregrin (Homo sapiens (Human))	BDBM50148549 (4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-ox...) Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1NS(=O)(=O)c1ccc(Br)cc1C Show InChI InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 1 (Homo sapiens (Human))	BDBM50157570 (4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-meth...) Show SMILES COc1cc(ccc1S(=O)(=O)Nc1ccc2n(C)c(=O)c(C)cc2c1)C#N Show InChI InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	619	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair
Bromodomain and PHD finger-containing protein 3 (Homo sapiens (Human))	BDBM50157570 (4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-meth...) Show SMILES COc1cc(ccc1S(=O)(=O)Nc1ccc2n(C)c(=O)c(C)cc2c1)C#N Show InChI InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.01E+3	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair
Bromodomain-containing protein 1 (Homo sapiens (Human))	BDBM50148549 (4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-ox...) Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1NS(=O)(=O)c1ccc(Br)cc1C Show InChI InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 1 (Homo sapiens (Human))	BDBM50032927 (CHEMBL3356143 | N-[2,3-Dihydro-1,3-dimethyl-2-oxo-...) Show SMILES COc1ccccc1C(=O)Nc1cc2n(C)c(=O)n(C)c2cc1N1CCCC1 Show InChI InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.52E+3	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50157570 (4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-meth...) Show SMILES COc1cc(ccc1S(=O)(=O)Nc1ccc2n(C)c(=O)c(C)cc2c1)C#N Show InChI InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50148549 (4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-ox...) Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1NS(=O)(=O)c1ccc(Br)cc1C Show InChI InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50032927 (CHEMBL3356143 | N-[2,3-Dihydro-1,3-dimethyl-2-oxo-...) Show SMILES COc1ccccc1C(=O)Nc1cc2n(C)c(=O)n(C)c2cc1N1CCCC1 Show InChI InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50032927 (CHEMBL3356143 | N-[2,3-Dihydro-1,3-dimethyl-2-oxo-...) Show SMILES COc1ccccc1C(=O)Nc1cc2n(C)c(=O)n(C)c2cc1N1CCCC1 Show InChI InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50148549 (4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-ox...) Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1NS(=O)(=O)c1ccc(Br)cc1C Show InChI InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50157570 (4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-meth...) Show SMILES COc1cc(ccc1S(=O)(=O)Nc1ccc2n(C)c(=O)c(C)cc2c1)C#N Show InChI InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	25
Oxford University					Assay Description Assays were performed as described previously with minor modifications(Philpott et al., 2011). All reagents were diluted in 25 mM HEPES, 100 mM NaCl,...				ACS Chem Biol 12: 2619-2630 (2017) Article DOI: 10.1021/acschembio.7b00481 BindingDB Entry DOI: 10.7270/Q2HM56MX
					More data for this Ligand-Target Pair