Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50047852   

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
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50365262 ((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...) Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human BRD4 BD2 (342 to 460 residues) at 30 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50365262 ((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...) Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human His-tagged BRD4 BD1 (49 to 170 residues) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 3...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50103503 (CHEMBL2393130 | US11117865, Compound RVX-208) Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1 Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	610	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human BRD4 BD2 (342 to 460 residues) at 30 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50399434 (CHEMBL2179387) Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1 Show InChI InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	980	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human His-tagged BRD4 BD1 (49 to 170 residues) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 3...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50193286 (CHEMBL3953916) Show SMILES O=C(N1CCC(=O)Nc2ccccc12)c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C22H18N2O2/c25-21-13-14-24(20-12-5-4-11-19(20)23-21)22(26)18-10-6-9-17(15-18)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human His-tagged BRD4 BD1 (49 to 170 residues) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 3...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50193305 (CHEMBL3917283) Show SMILES COc1cc(cc(c1)-c1ccccc1)C(=O)N1CCC(=O)Nc2ccccc12 Show InChI InChI=1S/C23H20N2O3/c1-28-19-14-17(16-7-3-2-4-8-16)13-18(15-19)23(27)25-12-11-22(26)24-20-9-5-6-10-21(20)25/h2-10,13-15H,11-12H2,1H3,(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.74E+3	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human His-tagged BRD4 BD1 (49 to 170 residues) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 3...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50399434 (CHEMBL2179387) Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1 Show InChI InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human BRD4 BD2 (342 to 460 residues) at 30 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50193379 (CHEMBL3923050) Show SMILES COc1cc(cc(c1)-c1ccccc1)C(=O)N1C(C)C(=O)Nc2ccccc12 Show InChI InChI=1S/C23H20N2O3/c1-15-22(26)24-20-10-6-7-11-21(20)25(15)23(27)18-12-17(13-19(14-18)28-2)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human His-tagged BRD4 BD1 (49 to 170 residues) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 3...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50193287 (CHEMBL3904002) Show SMILES CC1N(C(=O)c2cccc(c2)-c2ccccc2)c2ccccc2NC1=O Show InChI InChI=1S/C22H18N2O2/c1-15-21(25)23-19-12-5-6-13-20(19)24(15)22(26)18-11-7-10-17(14-18)16-8-3-2-4-9-16/h2-15H,1H3,(H,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.42E+3	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human His-tagged BRD4 BD1 (49 to 170 residues) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 3...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50193288 (CHEMBL3925335) Show SMILES COc1cc(cc(c1)-c1ccccc1)C(=O)Nc1c(C)noc1C Show InChI InChI=1S/C19H18N2O3/c1-12-18(13(2)24-21-12)20-19(22)16-9-15(10-17(11-16)23-3)14-7-5-4-6-8-14/h4-11H,1-3H3,(H,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.24E+3	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human His-tagged BRD4 BD1 (49 to 170 residues) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 3...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50193305 (CHEMBL3917283) Show SMILES COc1cc(cc(c1)-c1ccccc1)C(=O)N1CCC(=O)Nc2ccccc12 Show InChI InChI=1S/C23H20N2O3/c1-28-19-14-17(16-7-3-2-4-8-16)13-18(15-19)23(27)25-12-11-22(26)24-20-9-5-6-10-21(20)25/h2-10,13-15H,11-12H2,1H3,(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human BRD4 BD2 (342 to 460 residues) at 30 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50103503 (CHEMBL2393130 | US11117865, Compound RVX-208) Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1 Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human His-tagged BRD4 BD1 (49 to 170 residues) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 3...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50193286 (CHEMBL3953916) Show SMILES O=C(N1CCC(=O)Nc2ccccc12)c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C22H18N2O2/c25-21-13-14-24(20-12-5-4-11-19(20)23-21)22(26)18-10-6-9-17(15-18)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.12E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human BRD4 BD2 (342 to 460 residues) at 30 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50193287 (CHEMBL3904002) Show SMILES CC1N(C(=O)c2cccc(c2)-c2ccccc2)c2ccccc2NC1=O Show InChI InChI=1S/C22H18N2O2/c1-15-21(25)23-19-12-5-6-13-20(19)24(15)22(26)18-11-7-10-17(14-18)16-8-3-2-4-9-16/h2-15H,1H3,(H,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human BRD4 BD2 (342 to 460 residues) at 30 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50193288 (CHEMBL3925335) Show SMILES COc1cc(cc(c1)-c1ccccc1)C(=O)Nc1c(C)noc1C Show InChI InChI=1S/C19H18N2O3/c1-12-18(13(2)24-21-12)20-19(22)16-9-15(10-17(11-16)23-3)14-7-5-4-6-8-14/h4-11H,1-3H3,(H,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human BRD4 BD2 (342 to 460 residues) at 30 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50193379 (CHEMBL3923050) Show SMILES COc1cc(cc(c1)-c1ccccc1)C(=O)N1C(C)C(=O)Nc2ccccc12 Show InChI InChI=1S/C23H20N2O3/c1-15-22(26)24-20-10-6-7-11-21(20)25(15)23(27)18-12-17(13-19(14-18)28-2)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of human BRD4 BD2 (342 to 460 residues) at 30 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET...				Eur J Med Chem 121: 294-299 (2016) Article DOI: 10.1016/j.ejmech.2016.05.057 BindingDB Entry DOI: 10.7270/Q2K0766Q
					More data for this Ligand-Target Pair