Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50046036   

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 3 (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	6.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of FAM-labeled ZBA248 from BRD3 BD1 (24 to 144 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...				J Med Chem 58: 4927-39 (2015) Article DOI: 10.1021/acs.jmedchem.5b00613 BindingDB Entry DOI: 10.7270/Q2XD13FK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50380682 (CHEMBL2017291 | I-BET151 (16)) Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of FAM-labeled ZBA248 from BRD3 BD1 (24 to 144 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...				J Med Chem 58: 4927-39 (2015) Article DOI: 10.1021/acs.jmedchem.5b00613 BindingDB Entry DOI: 10.7270/Q2XD13FK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50092310 (CHEMBL3581661 | US9675697, Cpd. No. 23) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)[nH]nc3C3CC3)c21 |(5.34,2.95,;5.34,1.67,;3.96,.87,;2.62,1.63,;1.3,.87,;1.3,-.64,;2.62,-1.4,;3.96,-.64,;5.34,-1.44,;5.49,-3.01,;4.53,-3.86,;7.04,-3.34,;7.84,-1.97,;6.77,-.78,;7.03,.46,;,-1.4,;-1.3,-.64,;-2.64,-1.4,;-3.92,-.64,;-3.92,.87,;-2.64,1.63,;-2.66,3.22,;-3.96,4.12,;-5.16,3.71,;-3.48,5.64,;-1.89,5.66,;-1.38,4.15,;.14,3.67,;1.21,2.62,;1.55,4.18,;-1.3,.87,)| Show InChI InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	7.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of FAM-labeled ZBA248 from BRD3 BD1 (24 to 144 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...				J Med Chem 58: 4927-39 (2015) Article DOI: 10.1021/acs.jmedchem.5b00613 BindingDB Entry DOI: 10.7270/Q2XD13FK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50092311 (CHEMBL3581662) Show SMILES CCc1[nH]nc(c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)-c1ccccc1 |(1.05,4.4,;.13,3.57,;-1.35,4.05,;-1.84,5.52,;-3.39,5.51,;-3.86,4.03,;-2.59,3.15,;-2.58,1.59,;-3.83,.85,;-3.83,-.63,;-2.58,-1.37,;-1.27,-.63,;,-1.37,;1.27,-.63,;2.56,-1.37,;3.87,-.63,;5.21,-1.41,;5.36,-2.94,;4.43,-3.77,;6.87,-3.26,;7.65,-1.92,;6.61,-.77,;6.86,.45,;3.87,.85,;5.21,1.63,;5.21,2.88,;2.56,1.59,;1.27,.85,;-1.27,.85,;-5.33,3.53,;-5.75,2.04,;-7.25,1.66,;-8.34,2.77,;-7.92,4.26,;-6.41,4.65,)| Show InChI InChI=1S/C28H25N5O2/c1-5-20-26(27(32-31-20)17-9-7-6-8-10-17)28-25-18-14-23(34-4)19(24-15(2)33-35-16(24)3)13-22(18)30-21(25)11-12-29-28/h6-14,30H,5H2,1-4H3,(H,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of FAM-labeled ZBA248 from BRD3 BD1 (24 to 144 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...				J Med Chem 58: 4927-39 (2015) Article DOI: 10.1021/acs.jmedchem.5b00613 BindingDB Entry DOI: 10.7270/Q2XD13FK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50092312 (Birabresib | MK-8628 | OTX-015) Show SMILES [H][C@@]1(CC(=O)Nc2ccc(O)cc2)N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of FAM-labeled ZBA248 from BRD3 BD1 (24 to 144 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...				J Med Chem 58: 4927-39 (2015) Article DOI: 10.1021/acs.jmedchem.5b00613 BindingDB Entry DOI: 10.7270/Q2XD13FK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50092341 (CHEMBL3581660 | US9675697, Cpd. No. 22) Show SMILES CCc1n[nH]c(CC)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 |(1.07,4.53,;.13,3.67,;-1.38,4.15,;-1.89,5.66,;-3.48,5.64,;-3.96,4.12,;-5.46,3.6,;-6.42,4.44,;-2.66,3.22,;-2.64,1.63,;-3.92,.87,;-3.92,-.64,;-2.64,-1.4,;-1.3,-.64,;,-1.4,;1.3,-.64,;2.62,-1.4,;3.96,-.64,;5.34,-1.44,;5.49,-3.01,;4.53,-3.86,;7.04,-3.34,;7.84,-1.97,;6.77,-.78,;7.03,.46,;3.96,.87,;5.34,1.67,;5.34,2.95,;2.62,1.63,;1.3,.87,;-1.3,.87,)| Show InChI InChI=1S/C24H25N5O2/c1-6-16-23(17(7-2)28-27-16)24-22-14-11-20(30-5)15(21-12(3)29-31-13(21)4)10-19(14)26-18(22)8-9-25-24/h8-11,26H,6-7H2,1-5H3,(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of FAM-labeled ZBA248 from BRD3 BD1 (24 to 144 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...				J Med Chem 58: 4927-39 (2015) Article DOI: 10.1021/acs.jmedchem.5b00613 BindingDB Entry DOI: 10.7270/Q2XD13FK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50365463 (CHEMBL1232461) Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7| Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of FAM-labeled ZBA248 from BRD3 BD1 (24 to 144 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...				J Med Chem 58: 4927-39 (2015) Article DOI: 10.1021/acs.jmedchem.5b00613 BindingDB Entry DOI: 10.7270/Q2XD13FK
					More data for this Ligand-Target Pair