Found 60 hits of Enzyme Inhibition Constant Data 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)) | BDBM50158623
(CHEMBL3785440)Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ncc(F)cc1F Show InChI InChI=1S/C22H18F2N4O3S/c1-27-10-16-15-5-12(11-32(2,30)31)3-4-18(15)28(21-17(24)6-14(23)8-26-21)9-13-7-25-20(19(13)16)22(27)29/h3-8,10,25H,9,11H2,1-2H3 | PDB
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| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to His-tagged BRD4 bromodomain1 (unknown origin) incubated for 1 hr in presence of Europium Cryptate-labeled streptavidin by TR-FRET... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158622
(CHEMBL3786682)Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(=O)c1c23)c1ccccn1 Show InChI InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-22(27)21(25)20(15)17/h3-10,12H,11,13H2,1-2H3,(H,24,27) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to His-tagged BRD4 bromodomain1 (unknown origin) (57 to 168 residues) incubated for 1 hr in presence of Europium Cryptate-labeled st... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50156346
(CHEMBL3786559)Show SMILES CCS(=O)(=O)c1ccc2Oc3ccc(F)cc3CCCCOc3cc(=O)n(C)cc3-c2c1 Show InChI InChI=1S/C24H24FNO5S/c1-3-32(28,29)18-8-10-22-19(13-18)20-15-26(2)24(27)14-23(20)30-11-5-4-6-16-12-17(25)7-9-21(16)31-22/h7-10,12-15H,3-6,11H2,1-2H3 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to His-tagged BRD4 bromodomain1 (unknown origin) incubated for 1 hr in presence of Europium Cryptate-labeled streptavidin by TR-FRET... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50156345
(CHEMBL3787680 | US9957263, Example 149)Show SMILES CCS(=O)(=O)c1ccc(OC2CCCCC2)c(c1)-c1cn(C)c(=O)c2[nH]c(cc12)-c1cnn(c1)C1CCNCC1 Show InChI InChI=1S/C30H37N5O4S/c1-3-40(37,38)23-9-10-28(39-22-7-5-4-6-8-22)24(15-23)26-19-34(2)30(36)29-25(26)16-27(33-29)20-17-32-35(18-20)21-11-13-31-14-12-21/h9-10,15-19,21-22,31,33H,3-8,11-14H2,1-2H3 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 (57 to 168 residues) incubated for 1 hr by TR-FRET a... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50156344
(CHEMBL3787210)Show SMILES Cc1noc(C)c1-c1ccc2NC(=O)C(N3CCC[C@H](N)C3)(c3ccsc3)c2c1 |r| Show InChI InChI=1S/C22H24N4O2S/c1-13-20(14(2)28-25-13)15-5-6-19-18(10-15)22(21(27)24-19,16-7-9-29-12-16)26-8-3-4-17(23)11-26/h5-7,9-10,12,17H,3-4,8,11,23H2,1-2H3,(H,24,27)/t17-,22?/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 (1 to 477 residues) expressed in Escherichia coli in... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM215738
(US9296748, II-25)Show SMILES C[C@@H](c1ccccc1)n1c(nc2cnc(cc12)C1CCOCC1)-c1cc(C)c(=O)n(C)n1 |r| Show InChI InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 60 mins by Alphascreen assa... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50157531
(CHEMBL3785917 | US9428513, I-25)Show SMILES CC(C)Nc1nc(cn2c(C)nnc12)-c1nc2cnc(cc2n1C(C)CC1CC1)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C26H35N9O/c1-15(2)28-24-26-32-31-18(5)34(26)13-21(29-24)25-30-20-12-27-23(33-8-9-36-14-17(33)4)11-22(20)35(25)16(3)10-19-6-7-19/h11-13,15-17,19H,6-10,14H2,1-5H3,(H,28,29)/t16?,17-/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 60 mins by Alphascreen assa... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158612
(CHEMBL3787075 | US9493483, 401)Show SMILES Cc1noc2[C@H](CC(N)=O)N=C(c3ccc(Cl)cc3)c3cc(ccc3-c12)-c1cnn(C)c1 |r,t:10| Show InChI InChI=1S/C24H20ClN5O2/c1-13-22-18-8-5-15(16-11-27-30(2)12-16)9-19(18)23(14-3-6-17(25)7-4-14)28-20(10-21(26)31)24(22)32-29-13/h3-9,11-12,20H,10H2,1-2H3,(H2,26,31)/t20-/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His/Flag-tagged BRD4 bromodomain1 (42 to 168 residues) (unknown origin) incubated for 2... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50156118
(CHEMBL3785327)Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(=O)[nH]c2c1 |(2.99,-4.33,;2.74,-5.54,;3.77,-6.69,;3,-8.03,;1.49,-7.71,;.57,-8.53,;1.35,-6.18,;.01,-5.41,;.02,-3.87,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-3.75,-1.39,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.66,-3.87,;-4.12,-3.39,;-5.03,-4.65,;-6.26,-4.65,;-4.13,-5.87,;-2.67,-5.4,;-1.34,-6.19,)| Show InChI InChI=1S/C22H18N4O2/c1-11-6-7-17-15(5-4-8-23-17)19(11)16-9-14(20-12(2)26-28-13(20)3)10-18-21(16)25-22(27)24-18/h4-10H,1-3H3,(H2,24,25,27) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 60 mins by Alphascreen assa... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(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
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Genentech
Curated by ChEMBL
| Assay Description
Inhibition of BRD4 bromodomain 1 (unknown origin) |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bromodomain-containing protein 4
(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
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Genentech
Curated by ChEMBL
| Assay Description
Inhibition of BRD4 bromodomain 1 (unknown origin) |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158586
(CHEMBL3785668)Show SMILES Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)o1 |r,t:7| Show InChI InChI=1S/C22H18ClN5O/c1-13-24-27-22-16(12-21-26-25-14(2)29-21)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3/t16-/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 1 hr at 22 degC followed by... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158585
(CHEMBL3786728)Show SMILES Cc1nnc2[C@H](CC(=O)N3CC4(CCS4(=O)=O)C3)N=C(c3c(C)n(C)cc3-n12)c1ccc(Cl)cc1 |r,c:20| Show InChI InChI=1S/C24H25ClN6O3S/c1-14-21-19(11-29(14)3)31-15(2)27-28-23(31)18(26-22(21)16-4-6-17(25)7-5-16)10-20(32)30-12-24(13-30)8-9-35(24,33)34/h4-7,11,18H,8-10,12-13H2,1-3H3/t18-/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 1 hr at 22 degC followed by... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158689
(CHEMBL3786971)Show SMILES CNC(=O)N1N=C(c2ccc(cc2)N2CC3(CCS3(=O)=O)C2)c2cc(OC)c(OC)cc2CC1C |t:5| Show InChI InChI=1S/C25H30N4O5S/c1-16-11-18-12-21(33-3)22(34-4)13-20(18)23(27-29(16)24(30)26-2)17-5-7-19(8-6-17)28-14-25(15-28)9-10-35(25,31)32/h5-8,12-13,16H,9-11,14-15H2,1-4H3,(H,26,30) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (67 to 152 residues) (unknown origin) incubated for 1 hr a... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
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
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 by alphascreen assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158619
(CHEMBL3785262)Show SMILES CN1C(=O)Nc2ccc(cc2C1(C)c1ccccc1)-c1c(C)noc1C Show InChI InChI=1S/C21H21N3O2/c1-13-19(14(2)26-23-13)15-10-11-18-17(12-15)21(3,24(4)20(25)22-18)16-8-6-5-7-9-16/h5-12H,1-4H3,(H,22,25) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His-tagged BRD4 bromodomain1 (42 to 168 residues) (unknown origin) incubated for 30 min... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158624
(CHEMBL3786012)Show SMILES Cc1[nH]c(c2CCNC(=O)c12)-c1cc(ccc1Oc1ccc(F)cc1F)S(C)(=O)=O Show InChI InChI=1S/C21H18F2N2O4S/c1-11-19-14(7-8-24-21(19)26)20(25-11)15-10-13(30(2,27)28)4-6-17(15)29-18-5-3-12(22)9-16(18)23/h3-6,9-10,25H,7-8H2,1-2H3,(H,24,26) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to His-tagged BRD4 bromodomain1 (unknown origin) (57 to 168 residues) incubated for 1 hr in presence of Europium Cryptate-labeled st... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Chromatin remodeling regulator CECR2
(Homo sapiens (Human)) | BDBM50157606
(CHEMBL3785432)Show SMILES CCCS(=O)(=O)c1nc(NC2CC2)cc(n1)-c1ccc2n(ccc2c1)C1CC(C)(C)NC(C)(C)C1 Show InChI InChI=1S/C27H37N5O2S/c1-6-13-35(33,34)25-29-22(15-24(30-25)28-20-8-9-20)18-7-10-23-19(14-18)11-12-32(23)21-16-26(2,3)31-27(4,5)17-21/h7,10-12,14-15,20-21,31H,6,8-9,13,16-17H2,1-5H3,(H,28,29,30) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to CERC2 (unknown origin) by alphascreen assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158616
(CHEMBL3786449)Show SMILES Cc1noc(C)c1-c1cc(C(N)=O)c2c(c1)n(Cc1ccccc1)c1cc(ccc21)C(C)(C)O Show InChI InChI=1S/C28H27N3O3/c1-16-25(17(2)34-30-16)19-12-22(27(29)32)26-21-11-10-20(28(3,4)33)14-23(21)31(24(26)13-19)15-18-8-6-5-7-9-18/h5-14,33H,15H2,1-4H3,(H2,29,32) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 (44 to 168 residues) after 60 mins by TR-FRET assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
CREB-binding protein
(Homo sapiens (Human)) | BDBM188519
(SGC-CBP30)Show SMILES COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl |r| Show InChI InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged CBP by alphascreen assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158323
(CHEMBL3786708)Show SMILES Cc1[nH]c(cc1C(N)=O)-c1ccccc1NC1C2CC3CC(C2)CC1C3 |TLB:25:24:22:18.19.20,THB:20:19:16:22.21.23,20:21:18.19.25:16,25:19:22:24.16.23,15:16:22:18.19.20,(3.85,6.57,;4.52,5.54,;3.96,4.1,;5.15,3.15,;6.45,3.96,;6.06,5.45,;7.03,6.64,;6.6,7.79,;8.25,6.44,;5.07,1.61,;6.35,.76,;6.27,-.77,;4.89,-1.47,;3.6,-.62,;3.69,.91,;2.4,1.76,;1.01,1.05,;-.28,1.7,;-1.04,.44,;-1.04,-1.32,;-2.25,-2.11,;-1.85,-.7,;-2.02,.73,;-.4,-.88,;1.11,-.36,;.37,-1.6,)| Show InChI InChI=1S/C22H27N3O/c1-12-18(22(23)26)11-20(24-12)17-4-2-3-5-19(17)25-21-15-7-13-6-14(9-15)10-16(21)8-13/h2-5,11,13-16,21,24-25H,6-10H2,1H3,(H2,23,26) | PDB
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Curated by ChEMBL
| Assay Description
Binding affinity to His-tagged BRD4 bromodomain1 (unknown origin) incubated for 1 hr in presence of Europium Cryptate-labeled streptavidin by TR-FRET... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158625
(CHEMBL3785363)Show SMILES Cc1cn(C)c2[C@H](N(C(=O)c12)c1cc(Cl)c(=O)n(C)c1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C20H17Cl2N3O2/c1-11-9-23(2)18-16(11)20(27)25(14-8-15(22)19(26)24(3)10-14)17(18)12-4-6-13(21)7-5-12/h4-10,17H,1-3H3/t17-/m1/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (44 to 477 residues) (unknown origin) incubated for 35 min... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158627
(CHEMBL3787482 | US10023592, Example 81)Show SMILES CCOc1ccc(cc1-c1cn(C)c(=O)c2ccc(cc12)-c1cnn(C)c1)S(=O)(=O)CC Show InChI InChI=1S/C24H25N3O4S/c1-5-31-23-10-8-18(32(29,30)6-2)12-21(23)22-15-26(3)24(28)19-9-7-16(11-20(19)22)17-13-25-27(4)14-17/h7-15H,5-6H2,1-4H3 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 after 20 mins by Alphascreen assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50157532
(CHEMBL3785966)Show SMILES Cc1nnc2ccc3n(Cc4cccc(Cl)c4)c(cc3n12)-c1cnc[nH]1 Show InChI InChI=1S/C19H15ClN6/c1-12-23-24-19-6-5-16-18(26(12)19)8-17(15-9-21-11-22-15)25(16)10-13-3-2-4-14(20)7-13/h2-9,11H,10H2,1H3,(H,21,22) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 after 75 mins by Alphascreen assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158690
(CHEMBL3785122)Show SMILES COc1ccc(OC(=O)N2C[C@H](C)N(C(C)=O)c3ccc(cc23)-c2cnn(c2)C2COC2)cc1 |r| Show InChI InChI=1S/C25H26N4O5/c1-16-12-27(25(31)34-22-7-5-21(32-3)6-8-22)24-10-18(4-9-23(24)29(16)17(2)30)19-11-26-28(13-19)20-14-33-15-20/h4-11,13,16,20H,12,14-15H2,1-3H3/t16-/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 (44 to 168 residues) (unknown origin) after 60 mins ... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(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
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 by FRET assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158626
(CHEMBL3785815)Show InChI InChI=1S/C17H22N2O3S/c20-16-17(9-4-10-17)14-11-12(7-8-15(14)18-16)19-23(21,22)13-5-2-1-3-6-13/h7-8,11,13,19H,1-6,9-10H2,(H,18,20) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 30 mins by TR-FRET assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
CREB-binding protein
(Homo sapiens (Human)) | BDBM50151663
(CHEMBL3774655)Show SMILES CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@H]1CCCN(C)C1)-c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Inhibition of CBP (unknown origin) by alphascreen assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158618
(CHEMBL3787341 | US9850257, Example 11)Show SMILES Cc1noc(C)c1-c1ccc2c3c1OCC(c1cccnc1)n3n(C)c2=O |(1.14,-4.07,;-.04,-4.46,;-.51,-5.94,;-2.07,-5.95,;-2.55,-4.47,;-3.73,-4.08,;-1.3,-3.58,;-1.3,-2.02,;-2.63,-1.27,;-2.63,.25,;-1.3,1,;,.25,;,-1.27,;1.32,-2.02,;2.65,-1.27,;2.65,.25,;3.99,1.03,;5.34,.26,;6.68,1.04,;6.67,2.59,;5.32,3.36,;3.98,2.58,;1.32,1,;.93,2.51,;1.69,3.49,;-1,2.53,;-1.79,3.5,)| Show InChI InChI=1S/C20H18N4O3/c1-11-17(12(2)27-22-11)14-6-7-15-18-19(14)26-10-16(13-5-4-8-21-9-13)24(18)23(3)20(15)25/h4-9,16H,10H2,1-3H3 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 after 75 mins by Alphascreen assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158614
(CHEMBL3785496)Show SMILES COc1cc2c3n(CC4CCOCC4)c(nc3cnc2cc1-c1c(C)noc1C)C(F)(F)c1ccccn1 |(-4.69,2.16,;-4.69,.92,;-3.35,.15,;-2,.92,;-.68,.15,;.66,.92,;.98,2.43,;-.05,3.57,;.42,5.04,;-.61,6.18,;-.14,7.65,;1.37,7.97,;2.4,6.83,;1.93,5.36,;2.53,2.6,;3.17,1.19,;2,.15,;2,-1.39,;.66,-2.11,;-.68,-1.39,;-2,-2.11,;-3.35,-1.39,;-4.67,-2.19,;-6.06,-1.56,;-6.32,-.35,;-7.09,-2.7,;-6.32,-4.04,;-4.81,-3.71,;-3.89,-4.53,;3.29,3.94,;2.67,5,;2.06,3.93,;4.83,3.95,;5.61,2.62,;7.15,2.63,;7.91,3.96,;7.13,5.29,;5.59,5.28,)| Show InChI InChI=1S/C28H27F2N5O3/c1-16-25(17(2)38-34-16)20-12-21-19(13-23(20)36-3)26-22(14-32-21)33-27(28(29,30)24-6-4-5-9-31-24)35(26)15-18-7-10-37-11-8-18/h4-6,9,12-14,18H,7-8,10-11,15H2,1-3H3 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 30 mins by TR-FRET assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158613
(CHEMBL3786638)Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)\c(=N\C#N)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(-4.69,2.16,;-4.69,.92,;-3.35,.15,;-2,.92,;-.68,.15,;.66,.92,;.98,2.43,;-.05,3.57,;-1.26,3.31,;.42,5.04,;-.61,6.18,;-.14,7.65,;1.37,7.97,;2.4,6.83,;1.93,5.36,;2.53,2.6,;3.29,3.94,;4.83,3.94,;6.06,3.95,;3.17,1.19,;2,.15,;2,-1.39,;.66,-2.11,;-.68,-1.39,;-2,-2.11,;-3.35,-1.39,;-4.67,-2.19,;-6.06,-1.56,;-6.32,-.35,;-7.09,-2.7,;-6.32,-4.04,;-4.81,-3.71,;-3.89,-4.53,)| Show InChI InChI=1S/C24H21N7O2/c1-13-22(15(3)33-30-13)17-9-19-16(10-21(17)32-4)23-20(11-27-19)29-24(28-12-25)31(23)14(2)18-7-5-6-8-26-18/h5-11,14H,1-4H3,(H,28,29)/t14-/m1/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 europium chelate preincubated for 15 mins followed b... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50156342
(CHEMBL3786267)Show SMILES Cc1noc(C)c1-c1cnc2n(CC3CCCC3)c(NC3CCOCC3)nc2c1 Show InChI InChI=1S/C22H29N5O2/c1-14-20(15(2)29-26-14)17-11-19-21(23-12-17)27(13-16-5-3-4-6-16)22(25-19)24-18-7-9-28-10-8-18/h11-12,16,18H,3-10,13H2,1-2H3,(H,24,25) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 60 mins by Alphascreen assa... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
CREB-binding protein
(Homo sapiens (Human)) | BDBM50151661
(CHEMBL3752296)Show SMILES COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[C@@H](C)Nc34)c2c1 |r| Show InChI InChI=1S/C23H28N4O3/c1-15-22(28)26-19-8-3-7-18(21(19)25-15)23(29)24-11-5-13-27-12-4-6-16-9-10-17(30-2)14-20(16)27/h3,7-10,14-15,25H,4-6,11-13H2,1-2H3,(H,24,29)(H,26,28)/t15-/m1/s1 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 323 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of CBP (unknown origin) by alphascreen assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158587
(CHEMBL3786404)Show SMILES COC[C@@H]1C[C@]11N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:7| Show InChI InChI=1S/C21H21ClN4OS/c1-11-12(2)28-19-17(11)18(14-5-7-16(22)8-6-14)23-21(9-15(21)10-27-4)20-25-24-13(3)26(19)20/h5-8,15H,9-10H2,1-4H3/t15-,21-/m0/s1 | PDB
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| n/a | n/a | <500 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His/Flag-tagged BRD4 bromodomain1 (42 to 168 residues) (unknown origin) incubated for 2... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50158691
(CHEMBL3785891)Show SMILES CC1=C(CCC1=O)Nc1ccc(cc1Cl)C(=O)Nc1ccccc1C |t:1| Show InChI InChI=1S/C20H19ClN2O2/c1-12-5-3-4-6-16(12)23-20(25)14-7-8-18(15(21)11-14)22-17-9-10-19(24)13(17)2/h3-8,11,22H,9-10H2,1-2H3,(H,23,25) | PDB
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| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled MS417 from BRD4 bromodomain 1 (unknown origin) after 1 hr by fluorescence anisotropy |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50156343
(CHEMBL3787433 | US10519177, Compound P-0401)Show SMILES Cc1noc(C)c1-c1cnc2c(cn(CC3CCC(F)(F)CC3)c2c1)-c1ccc(N)nc1 Show InChI InChI=1S/C24H25F2N5O/c1-14-22(15(2)32-30-14)18-9-20-23(29-11-18)19(17-3-4-21(27)28-10-17)13-31(20)12-16-5-7-24(25,26)8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,27,28) | PDB
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| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 60 mins by Alphascreen assa... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Cellular tumor antigen p53
(Homo sapiens (Human)) | BDBM188519
(SGC-CBP30)Show SMILES COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl |r| Show InChI InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1 | PDB
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| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of doxorubicin-stimulated p53 (unknown origin) expressed in human RKO cells preincubated for 24 hrs followed by addition of doxorubicin fo... |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
CREB-binding protein
(Homo sapiens (Human)) | BDBM50399448
(CHEMBL1230189)Show InChI InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12) | PDB
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| MMDB
Article
PubMed
| n/a | n/a | 2.94E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of CBP (unknown origin) by alphascreen assay |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
CREB-binding protein
(Homo sapiens (Human)) | BDBM50158692
(CHEMBL1236441)Show InChI InChI=1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3 | PDB
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| DrugBank
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PubMed
| n/a | n/a | n/a | 1.96E+4 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to CBP bromodomain (unknown origin) by fluorescence spectroscopic analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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
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| n/a | n/a | n/a | 410 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRPF3 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Chromatin remodeling regulator CECR2
(Homo sapiens (Human)) | BDBM50157606
(CHEMBL3785432)Show SMILES CCCS(=O)(=O)c1nc(NC2CC2)cc(n1)-c1ccc2n(ccc2c1)C1CC(C)(C)NC(C)(C)C1 Show InChI InChI=1S/C27H37N5O2S/c1-6-13-35(33,34)25-29-22(15-24(30-25)28-20-8-9-20)18-7-10-23-19(14-18)11-12-32(23)21-16-26(2,3)31-27(4,5)17-21/h7,10-12,14-15,20-21,31H,6,8-9,13,16-17H2,1-5H3,(H,28,29,30) | PDB
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| n/a | n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to CERC2 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
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
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Article
PubMed
| n/a | n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 bromodomain 2 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
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
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| n/a | n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRPF1B (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
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
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| n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRPF1B (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
CREB-binding protein
(Homo sapiens (Human)) | BDBM50158615
(Ischemin)Show SMILES Cc1cc(\N=N\c2cc(c(C)cc2C)S(O)(=O)=O)c(N)cc1O Show InChI InChI=1S/C15H17N3O4S/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16/h4-7,19H,16H2,1-3H3,(H,20,21,22)/b18-17+ | PDB
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| n/a | n/a | n/a | 1.96E+4 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to CBP bromodomain (unknown origin) by fluorescence spectroscopic analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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
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| n/a | n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRPF2 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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
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| n/a | n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRPF1B (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nucleosome-remodeling factor subunit BPTF
(Homo sapiens (Human)) | BDBM50157526
(CHEMBL586426 | D3RKN_107 | TCMDC-133606)Show SMILES COC(=O)c1cccc(NC(=O)NC2CCN(C2)c2ccnc(Nc3ccc(F)cc3)n2)c1 Show InChI InChI=1S/C23H23FN6O3/c1-33-21(31)15-3-2-4-18(13-15)27-23(32)28-19-10-12-30(14-19)20-9-11-25-22(29-20)26-17-7-5-16(24)6-8-17/h2-9,11,13,19H,10,12,14H2,1H3,(H,25,26,29)(H2,27,28,32) | PDB
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| n/a | n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BPTF (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain and PHD finger-containing protein 3
(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
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| n/a | n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRPF3 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 9
(Homo sapiens (Human)) | BDBM50158617
(CHEMBL3785162)Show SMILES Cc1cc(=O)n(C)c2cc(ccc12)N1[C@@H]([C@H](CCC1=O)NC(=O)OC(C)(C)C)c1ccccc1 |r| Show InChI InChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1 | PDB
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| n/a | n/a | n/a | 493 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRD9 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Protein polybromo-1
(Homo sapiens (Human)) | BDBM50158688
(CHEMBL3752911)Show SMILES [H][C@@]12CN(c3ccccn3)[C@@]([H])(CN1\C=C\C(=O)c1ccccc1O)C2 |r| Show InChI InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1 | PDB
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Curated by ChEMBL
| Assay Description
Binding affinity to PB1 bromodomain5 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 9
(Homo sapiens (Human)) | BDBM50157607
(CHEMBL3753082 | US11773085, Compound B24)Show SMILES CC(C)CS(=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c1ccc(Cl)cc1)c1ccc2c(C)cc(=O)n(C)c2c1 |r| Show InChI InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRD9 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 9
(Homo sapiens (Human)) | BDBM50157646
(CHEMBL216146)Show InChI InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3 | PDB
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| n/a | n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRD9 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
CREB-binding protein
(Homo sapiens (Human)) | BDBM188519
(SGC-CBP30)Show SMILES COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl |r| Show InChI InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to human CBP by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
CREB-binding protein
(Homo sapiens (Human)) | BDBM50151661
(CHEMBL3752296)Show SMILES COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[C@@H](C)Nc34)c2c1 |r| Show InChI InChI=1S/C23H28N4O3/c1-15-22(28)26-19-8-3-7-18(21(19)25-15)23(29)24-11-5-13-27-12-4-6-16-9-10-17(30-2)14-20(16)27/h3,7-10,14-15,25H,4-6,11-13H2,1-2H3,(H,24,29)(H,26,28)/t15-/m1/s1 | PDB
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PubMed
| n/a | n/a | n/a | 390 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to CBP (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50156344
(CHEMBL3787210)Show SMILES Cc1noc(C)c1-c1ccc2NC(=O)C(N3CCC[C@H](N)C3)(c3ccsc3)c2c1 |r| Show InChI InChI=1S/C22H24N4O2S/c1-13-20(14(2)28-25-13)15-5-6-19-18(10-15)22(21(27)24-19,16-7-9-29-12-16)26-8-3-4-17(23)11-26/h5-7,9-10,12,17H,3-4,8,11,23H2,1-2H3,(H,24,27)/t17-,22?/m0/s1 | PDB
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| n/a | n/a | n/a | n/a | 34 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of BRD4 bromodomain1 in human MV4-11 cells |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
Transcription activator BRG1
(Homo sapiens (Human)) | BDBM50158688
(CHEMBL3752911)Show SMILES [H][C@@]12CN(c3ccccn3)[C@@]([H])(CN1\C=C\C(=O)c1ccccc1O)C2 |r| Show InChI InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to SMARCA4 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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
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| n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 bromodomain 1 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
CREB-binding protein
(Homo sapiens (Human)) | BDBM50151663
(CHEMBL3774655)Show SMILES CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@H]1CCCN(C)C1)-c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to CBP (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
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
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| n/a | n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to BRPF2 (unknown origin) by isothermal titration calorimetric analysis |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair | |
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