Found 96 hits Enz. Inhib. hit(s) with all data for entry = 50001761 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)) | BDBM50366704
(CHEMBL4166630)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)C)c21 |(56.18,-8.92,;54.93,-8.02,;53.53,-8.66,;53.38,-10.19,;51.98,-10.83,;50.73,-9.93,;50.87,-8.41,;52.27,-7.77,;52.41,-6.24,;51.25,-5.22,;49.75,-5.56,;51.86,-3.81,;53.4,-3.95,;53.73,-5.46,;55.15,-6.07,;49.48,-10.85,;49.97,-12.32,;49.2,-13.65,;49.98,-14.98,;49.21,-16.32,;51.52,-14.98,;52.29,-13.65,;53.83,-13.65,;54.6,-14.98,;53.98,-16.39,;55.12,-17.42,;54.96,-18.95,;56.46,-16.65,;56.14,-15.15,;57.17,-14,;56.69,-12.54,;58.67,-14.32,;51.52,-12.3,)| Show InChI InChI=1S/C24H27N7O2/c1-11(2)31-20(8-12(3)29-31)28-24-22-16-10-19(32-7)17(21-13(4)30-33-14(21)5)9-18(16)27-23(22)25-15(6)26-24/h8-11H,1-7H3,(H2,25,26,27,28) | PDB
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| PC cid
PC sid
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| Article
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366716
(CHEMBL4174669)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccccc34)c21 |(37.3,-7.41,;36.04,-6.52,;34.64,-7.16,;34.49,-8.69,;33.09,-9.33,;31.83,-8.43,;31.98,-6.9,;33.38,-6.27,;33.52,-4.74,;32.37,-3.72,;30.86,-4.05,;32.97,-2.31,;34.51,-2.45,;34.84,-3.95,;36.26,-4.56,;30.59,-9.35,;31.08,-10.81,;30.31,-12.15,;31.09,-13.48,;30.32,-14.82,;32.63,-13.48,;33.4,-12.15,;34.94,-12.15,;35.71,-13.48,;37.25,-13.64,;37.57,-15.15,;38.97,-15.78,;36.23,-15.92,;35.92,-17.42,;34.46,-17.89,;33.32,-16.86,;33.64,-15.36,;35.09,-14.89,;32.63,-10.8,)| Show InChI InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30) | PDB
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| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM179480
(US9675697, Cpd. No. 68)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;2.06,2.12,;.57,1.72,;2.54,3.59,;4.08,3.59,;5.11,4.73,;6.61,4.41,;7.09,2.95,;6.06,1.8,;4.55,2.12,;2.46,-1.17,)| Show InChI InChI=1S/C26H23N5O2/c1-12-23(16-8-6-7-9-19(16)27-12)25-24-17-11-21(32-5)18(22-13(2)31-33-14(22)3)10-20(17)30-26(24)29-15(4)28-25/h6-11,27H,1-5H3,(H,28,29,30) | PDB
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| PC cid
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366724
(CHEMBL4172277)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C)c21 |(37.75,-45.36,;36.5,-44.46,;35.1,-45.1,;34.94,-46.63,;33.54,-47.27,;32.29,-46.37,;32.44,-44.84,;33.83,-44.2,;33.98,-42.68,;32.82,-41.66,;31.32,-42,;33.43,-40.25,;34.96,-40.39,;35.3,-41.89,;36.71,-42.51,;31.05,-47.29,;31.54,-48.75,;30.77,-50.09,;31.55,-51.42,;30.78,-52.76,;33.09,-51.42,;33.86,-50.09,;35.4,-50.09,;36.17,-51.42,;35.54,-52.83,;36.69,-53.86,;36.53,-55.39,;38.02,-53.09,;37.7,-51.58,;38.73,-50.44,;33.09,-48.74,)| Show InChI InChI=1S/C22H23N7O2/c1-10-7-18(29(5)27-10)26-22-20-14-9-17(30-6)15(19-11(2)28-31-12(19)3)8-16(14)25-21(20)23-13(4)24-22/h7-9H,1-6H3,(H2,23,24,25,26) | PDB
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| PC cid
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366678
(CHEMBL4167996)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C3CCCC3)c21 |(12.28,-28.26,;11.02,-27.37,;9.62,-28,;9.47,-29.54,;8.07,-30.17,;6.82,-29.27,;6.97,-27.75,;8.36,-27.11,;8.5,-25.58,;7.35,-24.57,;5.85,-24.9,;7.96,-23.15,;9.49,-23.3,;9.83,-24.8,;11.24,-25.41,;5.58,-30.19,;6.07,-31.66,;5.3,-33,;6.07,-34.33,;5.31,-35.66,;7.62,-34.33,;8.39,-32.99,;9.93,-32.99,;10.69,-34.33,;10.07,-35.73,;11.22,-36.77,;11.06,-38.3,;12.55,-36,;12.23,-34.49,;13.26,-33.34,;14.79,-33.5,;15.42,-32.1,;14.28,-31.07,;12.94,-31.84,;7.61,-31.65,)| Show InChI InChI=1S/C26H29N7O2/c1-13-10-22(33(31-13)17-8-6-7-9-17)30-26-24-18-12-21(34-5)19(23-14(2)32-35-15(23)3)11-20(18)29-25(24)27-16(4)28-26/h10-12,17H,6-9H2,1-5H3,(H2,27,28,29,30) | PDB
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| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366710
(CHEMBL4161145)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4CCCCc4nn3C)c21 |(68.3,-27.36,;67.04,-26.47,;65.64,-27.11,;65.49,-28.64,;64.09,-29.28,;62.84,-28.38,;62.99,-26.85,;64.38,-26.21,;64.52,-24.69,;63.37,-23.67,;61.86,-24.01,;63.98,-22.26,;65.51,-22.4,;65.85,-23.9,;67.26,-24.51,;61.6,-29.3,;62.09,-30.76,;61.32,-32.1,;62.09,-33.43,;61.32,-34.76,;63.64,-33.43,;64.4,-32.1,;65.94,-32.1,;66.71,-33.43,;66.09,-34.84,;64.63,-35.32,;64.31,-36.83,;65.46,-37.87,;66.93,-37.39,;67.24,-35.87,;68.57,-35.1,;68.25,-33.59,;69.28,-32.45,;63.63,-30.75,)| Show InChI InChI=1S/C25H27N7O2/c1-12-21(13(2)34-31-12)17-10-19-16(11-20(17)33-5)22-23(28-19)26-14(3)27-24(22)29-25-15-8-6-7-9-18(15)30-32(25)4/h10-11H,6-9H2,1-5H3,(H2,26,27,28,29) | PDB
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| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366748
(CHEMBL4172447)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4CCCc4nn3C)c21 |(56.01,-27.53,;54.75,-26.64,;53.35,-27.27,;53.2,-28.81,;51.8,-29.44,;50.55,-28.54,;50.7,-27.02,;52.09,-26.38,;52.23,-24.85,;51.08,-23.84,;49.58,-24.17,;51.69,-22.42,;53.22,-22.57,;53.56,-24.07,;54.97,-24.68,;49.31,-29.46,;49.8,-30.93,;49.03,-32.27,;49.8,-33.6,;49.03,-34.93,;51.35,-33.6,;52.11,-32.26,;53.65,-32.26,;54.42,-33.6,;53.8,-35.01,;52.47,-35.78,;52.79,-37.29,;54.32,-37.44,;54.95,-36.04,;56.28,-35.27,;55.96,-33.76,;56.99,-32.62,;51.34,-30.92,)| Show InChI InChI=1S/C24H25N7O2/c1-11-20(12(2)33-30-11)16-9-18-15(10-19(16)32-5)21-22(27-18)25-13(3)26-23(21)28-24-14-7-6-8-17(14)29-31(24)4/h9-10H,6-8H2,1-5H3,(H2,25,26,27,28) | PDB
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| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366699
(CHEMBL4169068)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4CCCCc34)c21 |(80.66,-27.19,;79.4,-26.29,;78,-26.93,;77.85,-28.46,;76.45,-29.1,;75.2,-28.2,;75.35,-26.67,;76.74,-26.03,;76.88,-24.51,;75.73,-23.49,;74.23,-23.83,;76.34,-22.08,;77.87,-22.22,;78.21,-23.73,;79.62,-24.34,;73.96,-29.12,;74.45,-30.59,;73.68,-31.92,;74.45,-33.25,;73.69,-34.59,;76,-33.25,;76.76,-31.92,;78.3,-31.92,;79.07,-33.25,;80.61,-33.41,;80.93,-34.92,;82.34,-35.54,;79.6,-35.7,;79.29,-37.21,;77.82,-37.69,;76.67,-36.66,;76.99,-35.14,;78.45,-34.66,;75.99,-30.57,)| Show InChI InChI=1S/C25H27N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h10-11H,6-9H2,1-5H3,(H2,26,27,28,29,30) | PDB
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| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366721
(CHEMBL4171109)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)(C)C)c21 |(71.77,-8.92,;70.52,-8.02,;69.11,-8.66,;68.96,-10.19,;67.56,-10.83,;66.31,-9.93,;66.46,-8.41,;67.85,-7.77,;68,-6.24,;66.84,-5.22,;65.34,-5.56,;67.45,-3.81,;68.98,-3.95,;69.32,-5.46,;70.73,-6.07,;65.07,-10.85,;65.56,-12.32,;64.79,-13.65,;65.57,-14.98,;64.8,-16.32,;67.11,-14.98,;67.88,-13.65,;69.42,-13.65,;70.19,-14.98,;69.56,-16.39,;70.71,-17.42,;70.55,-18.95,;72.04,-16.65,;71.72,-15.15,;72.75,-14,;74.26,-14.32,;72.28,-12.54,;73.84,-12.9,;67.1,-12.3,)| Show InChI InChI=1S/C25H29N7O2/c1-12-9-20(32(30-12)25(5,6)7)29-24-22-16-11-19(33-8)17(21-13(2)31-34-14(21)3)10-18(16)28-23(22)26-15(4)27-24/h9-11H,1-8H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366670
(CHEMBL4173488)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C3CC3)c21 |(86.87,-46.33,;85.61,-45.43,;84.21,-46.07,;84.06,-47.6,;82.66,-48.24,;81.41,-47.34,;81.56,-45.82,;82.95,-45.18,;83.09,-43.65,;81.94,-42.63,;80.43,-42.97,;82.55,-41.22,;84.08,-41.36,;84.42,-42.87,;85.83,-43.48,;80.17,-48.26,;80.66,-49.73,;79.89,-51.06,;80.66,-52.39,;79.89,-53.73,;82.21,-52.4,;82.97,-51.06,;84.51,-51.06,;85.28,-52.39,;84.66,-53.8,;85.81,-54.83,;87.14,-54.06,;86.82,-52.56,;87.85,-51.41,;85.64,-56.36,;84.75,-57.61,;86.28,-57.77,;82.2,-49.71,)| Show InChI InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28) | PDB
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| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366717
(CHEMBL4176849)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C(C)C)c21 |(63.74,-46.06,;62.48,-45.16,;61.08,-45.8,;60.93,-47.33,;59.53,-47.97,;58.28,-47.07,;58.43,-45.54,;59.82,-44.9,;59.96,-43.38,;58.81,-42.36,;57.3,-42.7,;59.42,-40.95,;60.95,-41.09,;61.29,-42.6,;62.7,-43.21,;57.04,-47.99,;57.52,-49.45,;56.76,-50.79,;57.53,-52.12,;56.76,-53.46,;59.08,-52.12,;59.84,-50.79,;61.38,-50.79,;62.15,-52.12,;61.53,-53.53,;62.67,-54.56,;64.01,-53.79,;63.69,-52.28,;64.72,-51.14,;62.51,-56.09,;61.11,-56.72,;63.76,-57,;59.07,-49.44,)| Show InChI InChI=1S/C24H27N7O2/c1-11(2)17-10-20(31(6)29-17)28-24-22-15-9-19(32-7)16(21-12(3)30-33-13(21)4)8-18(15)27-23(22)25-14(5)26-24/h8-11H,1-7H3,(H2,25,26,27,28) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366707
(CHEMBL4164393)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(CCO)c4ccccc34)c21 |(22.4,-46.41,;21.15,-45.52,;19.74,-46.16,;19.59,-47.69,;18.19,-48.33,;16.94,-47.43,;17.08,-45.9,;18.48,-45.27,;18.62,-43.74,;17.47,-42.72,;15.97,-43.06,;18.08,-41.31,;19.61,-41.45,;19.95,-42.95,;21.36,-43.56,;15.7,-48.35,;16.19,-49.81,;15.42,-51.15,;16.2,-52.48,;15.42,-53.82,;17.74,-52.48,;18.5,-51.15,;20.04,-51.15,;20.82,-52.48,;22.35,-52.65,;22.67,-54.15,;24.08,-54.78,;25.33,-53.88,;26.74,-54.51,;21.34,-54.93,;21.02,-56.42,;19.57,-56.89,;18.42,-55.86,;18.75,-54.36,;20.21,-53.89,;17.74,-49.8,)| Show InChI InChI=1S/C26H25N7O3/c1-13-22(14(2)36-32-13)18-11-19-17(12-21(18)35-4)23-25(29-19)27-15(3)28-26(23)30-24-16-7-5-6-8-20(16)33(31-24)9-10-34/h5-8,11-12,34H,9-10H2,1-4H3,(H2,27,28,29,30,31) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366692
(CHEMBL4162784)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C(C)(C)C)c21 |(75.7,-45.74,;74.45,-44.84,;73.05,-45.48,;72.9,-47.01,;71.5,-47.65,;70.25,-46.75,;70.39,-45.22,;71.79,-44.58,;71.93,-43.06,;70.78,-42.04,;69.27,-42.38,;71.39,-40.63,;72.92,-40.77,;73.26,-42.28,;74.67,-42.89,;69,-47.67,;69.49,-49.14,;68.73,-50.47,;69.5,-51.8,;68.73,-53.14,;71.05,-51.8,;71.81,-50.47,;73.35,-50.47,;74.12,-51.8,;73.5,-53.21,;74.64,-54.24,;75.98,-53.47,;75.66,-51.97,;76.69,-50.82,;74.48,-55.77,;73.07,-56.4,;75.73,-56.68,;74.07,-57.25,;71.04,-49.12,)| Show InChI InChI=1S/C25H29N7O2/c1-12-21(13(2)34-31-12)16-9-17-15(10-18(16)33-8)22-23(28-17)26-14(3)27-24(22)29-20-11-19(25(4,5)6)30-32(20)7/h9-11H,1-8H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366714
(CHEMBL4168913)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3n[nH]c4ccccc34)c21 |(9.17,-45.35,;7.91,-44.46,;6.52,-45.1,;6.36,-46.63,;4.96,-47.27,;3.71,-46.37,;3.86,-44.84,;5.25,-44.21,;5.39,-42.68,;4.24,-41.66,;2.73,-42,;4.84,-40.25,;6.38,-40.39,;6.72,-41.89,;8.14,-42.5,;2.46,-47.29,;2.95,-48.75,;2.19,-50.09,;2.96,-51.42,;2.19,-52.76,;4.5,-51.43,;5.28,-50.09,;6.82,-50.09,;7.58,-51.43,;9.12,-51.59,;9.44,-53.1,;8.11,-53.87,;7.79,-55.36,;6.33,-55.83,;5.19,-54.8,;5.51,-53.3,;6.97,-52.84,;4.5,-48.74,)| Show InChI InChI=1S/C24H21N7O2/c1-11-20(12(2)33-31-11)16-9-18-15(10-19(16)32-4)21-23(27-18)25-13(3)26-24(21)28-22-14-7-5-6-8-17(14)29-30-22/h5-10H,1-4H3,(H3,25,26,27,28,29,30) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366705
(CHEMBL4159422)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C3CCC3)c21 |(11.56,-7.05,;10.3,-6.16,;8.9,-6.79,;8.75,-8.33,;7.35,-8.96,;6.1,-8.06,;6.24,-6.54,;7.64,-5.9,;7.78,-4.37,;6.63,-3.36,;5.12,-3.69,;7.24,-1.94,;8.77,-2.09,;9.11,-3.59,;10.52,-4.2,;4.85,-8.98,;5.34,-10.45,;4.58,-11.79,;5.35,-13.12,;4.58,-14.45,;6.9,-13.12,;7.66,-11.78,;9.2,-11.78,;9.97,-13.12,;9.35,-14.52,;10.49,-15.56,;11.83,-14.79,;11.51,-13.28,;12.54,-12.14,;10.33,-17.09,;9.14,-18.05,;10.11,-19.25,;11.31,-18.28,;6.89,-10.44,)| Show InChI InChI=1S/C25H27N7O2/c1-12-22(13(2)34-31-12)17-9-19-16(10-20(17)33-5)23-24(28-19)26-14(3)27-25(23)29-21-11-18(30-32(21)4)15-7-6-8-15/h9-11,15H,6-8H2,1-5H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366671
(CHEMBL4170044)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C(C)(C)C(F)(F)F)c21 |(24.72,-7.29,;23.47,-6.4,;22.07,-7.04,;21.92,-8.57,;20.52,-9.2,;19.27,-8.3,;19.41,-6.78,;20.81,-6.14,;20.95,-4.62,;19.79,-3.6,;18.29,-3.93,;20.4,-2.18,;21.94,-2.33,;22.27,-3.83,;23.69,-4.44,;18.02,-9.22,;18.51,-10.69,;17.74,-12.03,;18.52,-13.36,;17.75,-14.69,;20.06,-13.36,;20.83,-12.02,;22.37,-12.02,;23.14,-13.36,;22.52,-14.77,;23.66,-15.8,;24.99,-15.03,;24.67,-13.52,;25.71,-12.38,;23.5,-17.32,;25.04,-17.32,;24.27,-18.65,;22.09,-17.95,;21.93,-19.49,;20.85,-17.05,;20.75,-18.71,;20.06,-10.68,)| Show InChI InChI=1S/C25H26F3N7O2/c1-11-20(12(2)37-34-11)15-8-16-14(9-17(15)36-7)21-22(31-16)29-13(3)30-23(21)32-19-10-18(33-35(19)6)24(4,5)25(26,27)28/h8-10H,1-7H3,(H2,29,30,31,32) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366720
(CHEMBL4163185)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C3CCC3)c21 |(85.48,-10.08,;84.23,-9.19,;82.83,-9.83,;82.68,-11.36,;81.28,-12,;80.03,-11.1,;80.17,-9.57,;81.57,-8.93,;81.71,-7.41,;80.55,-6.39,;79.05,-6.73,;81.16,-4.98,;82.7,-5.12,;83.03,-6.62,;84.45,-7.23,;78.78,-12.02,;79.27,-13.48,;78.5,-14.82,;79.28,-16.15,;78.51,-17.48,;80.82,-16.15,;81.59,-14.82,;83.13,-14.82,;83.9,-16.15,;83.28,-17.56,;84.42,-18.59,;84.26,-20.12,;85.75,-17.82,;85.43,-16.31,;86.47,-15.17,;88,-15.09,;87.92,-13.55,;86.38,-13.63,;80.82,-13.47,)| Show InChI InChI=1S/C25H27N7O2/c1-12-9-21(32(30-12)16-7-6-8-16)29-25-23-17-11-20(33-5)18(22-13(2)31-34-14(22)3)10-19(17)28-24(23)26-15(4)27-25/h9-11,16H,6-8H2,1-5H3,(H2,26,27,28,29) | PDB
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| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366711
(CHEMBL4166235)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C(F)(F)F)c21 |(50.89,-45.2,;49.64,-44.31,;48.24,-44.94,;48.09,-46.48,;46.69,-47.11,;45.44,-46.21,;45.58,-44.69,;46.98,-44.05,;47.12,-42.52,;45.96,-41.51,;44.46,-41.84,;46.58,-40.09,;48.11,-40.24,;48.45,-41.74,;49.86,-42.35,;44.19,-47.13,;44.68,-48.6,;43.92,-49.94,;44.69,-51.27,;43.92,-52.6,;46.23,-51.27,;47,-49.93,;48.54,-49.93,;49.31,-51.27,;48.69,-52.67,;49.83,-53.7,;51.17,-52.94,;50.85,-51.43,;51.88,-50.28,;49.67,-55.24,;48.26,-55.86,;50.92,-56.14,;49.66,-56.77,;46.23,-48.59,)| Show InChI InChI=1S/C22H20F3N7O2/c1-9-18(10(2)34-31-9)13-6-14-12(7-15(13)33-5)19-20(28-14)26-11(3)27-21(19)29-17-8-16(22(23,24)25)30-32(17)4/h6-8H,1-5H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366723
(CHEMBL4174543)Show SMILES CCn1nc(C)cc1Nc1nc(C)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 |(41.92,-13.56,;40.41,-13.24,;39.38,-14.38,;39.7,-15.89,;38.37,-16.66,;38.21,-18.19,;37.22,-15.63,;37.85,-14.22,;37.08,-12.89,;35.54,-12.89,;34.77,-14.22,;33.23,-14.22,;32.46,-15.55,;32.45,-12.89,;33.22,-11.55,;32.73,-10.09,;33.97,-9.17,;34.12,-7.64,;35.51,-7,;35.66,-5.48,;34.5,-4.46,;33,-4.8,;35.11,-3.05,;36.64,-3.19,;36.98,-4.69,;38.39,-5.31,;36.77,-7.9,;38.18,-7.26,;39.43,-8.15,;36.62,-9.43,;35.22,-10.07,;34.77,-11.54,)| Show InChI InChI=1S/C23H25N7O2/c1-7-30-19(8-11(2)28-30)27-23-21-15-10-18(31-6)16(20-12(3)29-32-13(20)4)9-17(15)26-22(21)24-14(5)25-23/h8-10H,7H2,1-6H3,(H2,24,25,26,27) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366709
(CHEMBL4177214)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ncccc34)c21 |(48.87,-7.95,;47.62,-7.06,;46.22,-7.69,;46.07,-9.22,;44.67,-9.86,;43.41,-8.96,;43.56,-7.44,;44.95,-6.8,;45.1,-5.28,;43.95,-4.25,;42.44,-4.59,;44.55,-2.84,;46.09,-2.98,;46.42,-4.49,;47.84,-5.09,;42.17,-9.88,;42.66,-11.34,;41.89,-12.68,;42.67,-14.01,;41.9,-15.35,;44.21,-14.02,;44.98,-12.68,;46.52,-12.68,;47.29,-14.02,;48.83,-14.18,;49.15,-15.68,;50.55,-16.32,;47.81,-16.46,;47.49,-17.95,;46.04,-18.42,;44.89,-17.39,;45.22,-15.89,;46.67,-15.42,;44.21,-11.33,)| Show InChI InChI=1S/C24H22N8O2/c1-11-19(12(2)34-31-11)16-9-17-15(10-18(16)33-5)20-22(28-17)26-13(3)27-23(20)29-21-14-7-6-8-25-24(14)32(4)30-21/h6-10H,1-5H3,(H2,26,27,28,29,30) | PDB
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| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366700
(CHEMBL4175855)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)n(C)n3)c21 |(27.17,-29.67,;25.92,-28.77,;24.52,-29.41,;24.37,-30.94,;22.97,-31.58,;21.72,-30.68,;21.86,-29.16,;23.26,-28.52,;23.4,-26.99,;22.24,-25.97,;20.74,-26.31,;22.85,-24.56,;24.39,-24.7,;24.72,-26.21,;26.14,-26.82,;20.47,-31.6,;20.96,-33.07,;20.19,-34.4,;20.97,-35.73,;20.2,-37.07,;22.51,-35.74,;23.28,-34.4,;24.82,-34.4,;25.59,-35.73,;24.97,-37.14,;26.11,-38.17,;25.95,-39.7,;27.44,-37.4,;28.85,-38.03,;27.12,-35.9,;22.51,-33.05,)| Show InChI InChI=1S/C22H23N7O2/c1-10-7-18(27-29(10)5)26-22-20-14-9-17(30-6)15(19-11(2)28-31-12(19)3)8-16(14)25-21(20)23-13(4)24-22/h7-9H,1-6H3,(H2,23,24,25,26,27) | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM179481
(US9675697, Cpd. No. 73)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;1.84,1.69,;1.52,3.2,;2.66,4.23,;4.13,3.75,;5.27,4.79,;6.74,4.31,;7.06,2.8,;5.91,1.77,;4.45,2.25,;2.46,-1.17,)| Show InChI InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366753
(CHEMBL4164563)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c(C)c(nn3C)C3CC3)c21 |(42.98,-27.93,;41.73,-27.03,;40.33,-27.67,;40.18,-29.2,;38.78,-29.84,;37.53,-28.94,;37.67,-27.41,;39.07,-26.77,;39.21,-25.25,;38.05,-24.23,;36.55,-24.57,;38.67,-22.82,;40.2,-22.96,;40.54,-24.47,;41.95,-25.08,;36.28,-29.86,;36.77,-31.32,;36.01,-32.66,;36.78,-33.99,;36.01,-35.33,;38.32,-33.99,;39.09,-32.66,;40.63,-32.66,;41.4,-33.99,;40.78,-35.4,;39.27,-35.72,;41.92,-36.43,;43.26,-35.66,;42.94,-34.15,;43.97,-33.01,;41.76,-37.96,;40.86,-39.21,;42.4,-39.37,;38.32,-31.31,)| Show InChI InChI=1S/C25H27N7O2/c1-11-22(15-7-8-15)30-32(5)25(11)29-24-21-16-10-19(33-6)17(20-12(2)31-34-13(20)3)9-18(16)28-23(21)26-14(4)27-24/h9-10,15H,7-8H2,1-6H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366697
(CHEMBL4162046)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccc(F)cc34)c21 |(40.94,-26.75,;39.68,-25.86,;38.28,-26.49,;38.13,-28.03,;36.73,-28.67,;35.48,-27.77,;35.62,-26.24,;37.02,-25.6,;37.16,-24.08,;36.01,-23.06,;34.51,-23.39,;36.62,-21.64,;38.15,-21.79,;38.49,-23.29,;39.9,-23.9,;34.23,-28.69,;34.73,-30.15,;33.96,-31.49,;34.73,-32.82,;33.96,-34.15,;36.28,-32.82,;37.04,-31.48,;38.58,-31.48,;39.36,-32.82,;40.89,-32.98,;41.21,-34.49,;42.62,-35.12,;39.88,-35.26,;39.56,-36.75,;38.11,-37.23,;36.96,-36.19,;35.49,-36.67,;37.28,-34.69,;38.74,-34.23,;36.27,-30.14,)| Show InChI InChI=1S/C25H22FN7O2/c1-11-21(12(2)35-32-11)17-9-18-15(10-20(17)34-5)22-24(29-18)27-13(3)28-25(22)30-23-16-8-14(26)6-7-19(16)33(4)31-23/h6-10H,1-5H3,(H2,27,28,29,30,31) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366672
(CHEMBL4160989)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4cccc(F)c34)c21 |(84.72,-26.71,;83.47,-25.82,;82.07,-26.46,;81.91,-27.99,;80.51,-28.63,;79.26,-27.73,;79.41,-26.2,;80.8,-25.57,;80.94,-24.04,;79.79,-23.02,;78.29,-23.36,;80.4,-21.61,;81.94,-21.75,;82.27,-23.25,;83.68,-23.86,;78.02,-28.65,;78.51,-30.11,;77.74,-31.45,;78.52,-32.78,;77.74,-34.12,;80.06,-32.78,;80.83,-31.45,;82.37,-31.45,;83.14,-32.78,;84.68,-32.94,;84.99,-34.45,;86.4,-35.08,;83.66,-35.23,;83.34,-36.72,;81.89,-37.19,;80.74,-36.16,;81.06,-34.66,;79.93,-33.63,;82.52,-34.19,;80.06,-30.1,)| Show InChI InChI=1S/C25H22FN7O2/c1-11-20(12(2)35-32-11)15-9-17-14(10-19(15)34-5)21-23(29-17)27-13(3)28-24(21)30-25-22-16(26)7-6-8-18(22)33(4)31-25/h6-10H,1-5H3,(H2,27,28,29,30,31) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366719
(CHEMBL4176107)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4cc(F)ccc34)c21 |(55.29,-27.05,;54.03,-26.15,;52.63,-26.79,;52.48,-28.32,;51.08,-28.95,;49.83,-28.05,;49.97,-26.53,;51.37,-25.89,;51.51,-24.37,;50.36,-23.35,;48.86,-23.68,;50.97,-21.93,;52.5,-22.08,;52.83,-23.58,;54.25,-24.19,;48.58,-28.98,;49.08,-30.44,;48.3,-31.78,;49.08,-33.11,;48.31,-34.45,;50.63,-33.11,;51.39,-31.78,;52.93,-31.78,;53.7,-33.11,;55.24,-33.27,;55.56,-34.78,;56.97,-35.4,;54.22,-35.55,;53.91,-37.04,;52.45,-37.52,;52.14,-39.03,;51.31,-36.49,;51.63,-34.99,;53.08,-34.52,;50.62,-30.43,)| Show InChI InChI=1S/C25H22FN7O2/c1-11-21(12(2)35-32-11)17-9-18-16(10-20(17)34-5)22-24(29-18)27-13(3)28-25(22)30-23-15-7-6-14(26)8-19(15)33(4)31-23/h6-10H,1-5H3,(H2,27,28,29,30,31) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366708
(CHEMBL4165491)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4c(F)cccc34)c21 |(69.76,-27.03,;68.51,-26.14,;67.1,-26.78,;66.95,-28.31,;65.55,-28.95,;64.3,-28.05,;64.44,-26.52,;65.84,-25.88,;65.98,-24.35,;64.83,-23.34,;63.33,-23.68,;65.44,-21.93,;66.97,-22.07,;67.31,-23.57,;68.72,-24.18,;63.05,-28.97,;63.55,-30.43,;62.78,-31.77,;63.55,-33.1,;62.78,-34.44,;65.1,-33.11,;65.86,-31.77,;67.4,-31.77,;68.18,-33.1,;69.71,-33.27,;70.03,-34.77,;71.44,-35.4,;68.7,-35.55,;68.38,-37.04,;69.53,-38.06,;66.93,-37.51,;65.78,-36.48,;66.1,-34.98,;67.56,-34.51,;65.09,-30.42,)| Show InChI InChI=1S/C25H22FN7O2/c1-11-20(12(2)35-32-11)16-9-18-15(10-19(16)34-5)21-24(29-18)27-13(3)28-25(21)30-23-14-7-6-8-17(26)22(14)33(4)31-23/h6-10H,1-5H3,(H2,27,28,29,30,31) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366725
(CHEMBL4172728)Show SMILES COc1ccc2c(Nc3nc(C)nc4[nH]c5cc(-c6c(C)noc6C)c(OC)cc5c34)nn(C)c2c1 |(21.47,-39.21,;22.93,-38.72,;23.25,-37.21,;22.1,-36.19,;22.42,-34.69,;23.88,-34.22,;24.5,-32.81,;23.73,-31.48,;22.19,-31.48,;21.42,-32.81,;19.88,-32.81,;19.11,-34.14,;19.1,-31.48,;19.87,-30.15,;19.38,-28.68,;20.62,-27.76,;20.77,-26.23,;22.16,-25.59,;22.3,-24.07,;21.15,-23.05,;19.65,-23.38,;21.76,-21.63,;23.3,-21.78,;23.63,-23.28,;25.05,-23.9,;23.43,-26.49,;24.83,-25.85,;26.08,-26.74,;23.28,-28.02,;21.87,-28.66,;21.42,-30.13,;26.04,-32.98,;26.35,-34.48,;27.76,-35.11,;25.02,-35.25,;24.7,-36.74,)| Show InChI InChI=1S/C26H25N7O3/c1-12-22(13(2)36-32-12)18-10-19-17(11-21(18)35-6)23-25(29-19)27-14(3)28-26(23)30-24-16-8-7-15(34-5)9-20(16)33(4)31-24/h7-11H,1-6H3,(H2,27,28,29,30,31) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366718
(CHEMBL4169373)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccncc34)c21 |(63.71,-8.19,;62.46,-7.3,;61.06,-7.94,;60.91,-9.47,;59.51,-10.11,;58.25,-9.21,;58.4,-7.68,;59.79,-7.05,;59.94,-5.52,;58.79,-4.5,;57.28,-4.84,;59.39,-3.09,;60.93,-3.23,;61.26,-4.73,;62.68,-5.34,;57.01,-10.13,;57.5,-11.59,;56.73,-12.93,;57.51,-14.26,;56.74,-15.6,;59.05,-14.26,;59.82,-12.93,;61.36,-12.93,;62.13,-14.26,;63.67,-14.42,;63.99,-15.93,;65.39,-16.56,;62.65,-16.71,;62.33,-18.2,;60.88,-18.67,;59.73,-17.64,;60.06,-16.14,;61.51,-15.67,;59.05,-11.58,)| Show InChI InChI=1S/C24H22N8O2/c1-11-20(12(2)34-31-11)15-8-17-14(9-19(15)33-5)21-23(28-17)26-13(3)27-24(21)29-22-16-10-25-7-6-18(16)32(4)30-22/h6-10H,1-5H3,(H2,26,27,28,29,30) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366740
(CHEMBL4169335)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4cccnc34)c21 |(78.57,-8.12,;77.31,-7.23,;75.91,-7.86,;75.76,-9.4,;74.36,-10.04,;73.1,-9.13,;73.25,-7.61,;74.65,-6.97,;74.79,-5.45,;73.64,-4.42,;72.13,-4.76,;74.24,-3.01,;75.78,-3.15,;76.11,-4.66,;77.53,-5.27,;71.86,-10.06,;72.35,-11.52,;71.58,-12.85,;72.36,-14.19,;71.59,-15.52,;73.9,-14.19,;74.67,-12.85,;76.21,-12.85,;76.98,-14.19,;78.52,-14.35,;78.84,-15.85,;80.24,-16.49,;77.5,-16.63,;77.19,-18.12,;75.73,-18.59,;74.59,-17.56,;74.91,-16.06,;76.36,-15.6,;73.9,-11.5,)| Show InChI InChI=1S/C24H22N8O2/c1-11-19(12(2)34-31-11)15-9-16-14(10-18(15)33-5)20-22(28-16)26-13(3)27-23(20)29-24-21-17(32(4)30-24)7-6-8-25-21/h6-10H,1-5H3,(H2,26,27,28,29,30) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366670
(CHEMBL4173488)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C3CC3)c21 |(86.87,-46.33,;85.61,-45.43,;84.21,-46.07,;84.06,-47.6,;82.66,-48.24,;81.41,-47.34,;81.56,-45.82,;82.95,-45.18,;83.09,-43.65,;81.94,-42.63,;80.43,-42.97,;82.55,-41.22,;84.08,-41.36,;84.42,-42.87,;85.83,-43.48,;80.17,-48.26,;80.66,-49.73,;79.89,-51.06,;80.66,-52.39,;79.89,-53.73,;82.21,-52.4,;82.97,-51.06,;84.51,-51.06,;85.28,-52.39,;84.66,-53.8,;85.81,-54.83,;87.14,-54.06,;86.82,-52.56,;87.85,-51.41,;85.64,-56.36,;84.75,-57.61,;86.28,-57.77,;82.2,-49.71,)| Show InChI InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366678
(CHEMBL4167996)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C3CCCC3)c21 |(12.28,-28.26,;11.02,-27.37,;9.62,-28,;9.47,-29.54,;8.07,-30.17,;6.82,-29.27,;6.97,-27.75,;8.36,-27.11,;8.5,-25.58,;7.35,-24.57,;5.85,-24.9,;7.96,-23.15,;9.49,-23.3,;9.83,-24.8,;11.24,-25.41,;5.58,-30.19,;6.07,-31.66,;5.3,-33,;6.07,-34.33,;5.31,-35.66,;7.62,-34.33,;8.39,-32.99,;9.93,-32.99,;10.69,-34.33,;10.07,-35.73,;11.22,-36.77,;11.06,-38.3,;12.55,-36,;12.23,-34.49,;13.26,-33.34,;14.79,-33.5,;15.42,-32.1,;14.28,-31.07,;12.94,-31.84,;7.61,-31.65,)| Show InChI InChI=1S/C26H29N7O2/c1-13-10-22(33(31-13)17-8-6-7-9-17)30-26-24-18-12-21(34-5)19(23-14(2)32-35-15(23)3)11-20(18)29-25(24)27-16(4)28-26/h10-12,17H,6-9H2,1-5H3,(H2,27,28,29,30) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366721
(CHEMBL4171109)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)(C)C)c21 |(71.77,-8.92,;70.52,-8.02,;69.11,-8.66,;68.96,-10.19,;67.56,-10.83,;66.31,-9.93,;66.46,-8.41,;67.85,-7.77,;68,-6.24,;66.84,-5.22,;65.34,-5.56,;67.45,-3.81,;68.98,-3.95,;69.32,-5.46,;70.73,-6.07,;65.07,-10.85,;65.56,-12.32,;64.79,-13.65,;65.57,-14.98,;64.8,-16.32,;67.11,-14.98,;67.88,-13.65,;69.42,-13.65,;70.19,-14.98,;69.56,-16.39,;70.71,-17.42,;70.55,-18.95,;72.04,-16.65,;71.72,-15.15,;72.75,-14,;74.26,-14.32,;72.28,-12.54,;73.84,-12.9,;67.1,-12.3,)| Show InChI InChI=1S/C25H29N7O2/c1-12-9-20(32(30-12)25(5,6)7)29-24-22-16-11-19(33-8)17(21-13(2)31-34-14(21)3)10-18(16)28-23(22)26-15(4)27-24/h9-11H,1-8H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366710
(CHEMBL4161145)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4CCCCc4nn3C)c21 |(68.3,-27.36,;67.04,-26.47,;65.64,-27.11,;65.49,-28.64,;64.09,-29.28,;62.84,-28.38,;62.99,-26.85,;64.38,-26.21,;64.52,-24.69,;63.37,-23.67,;61.86,-24.01,;63.98,-22.26,;65.51,-22.4,;65.85,-23.9,;67.26,-24.51,;61.6,-29.3,;62.09,-30.76,;61.32,-32.1,;62.09,-33.43,;61.32,-34.76,;63.64,-33.43,;64.4,-32.1,;65.94,-32.1,;66.71,-33.43,;66.09,-34.84,;64.63,-35.32,;64.31,-36.83,;65.46,-37.87,;66.93,-37.39,;67.24,-35.87,;68.57,-35.1,;68.25,-33.59,;69.28,-32.45,;63.63,-30.75,)| Show InChI InChI=1S/C25H27N7O2/c1-12-21(13(2)34-31-12)17-10-19-16(11-20(17)33-5)22-23(28-19)26-14(3)27-24(22)29-25-15-8-6-7-9-18(15)30-32(25)4/h10-11H,6-9H2,1-5H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366699
(CHEMBL4169068)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4CCCCc34)c21 |(80.66,-27.19,;79.4,-26.29,;78,-26.93,;77.85,-28.46,;76.45,-29.1,;75.2,-28.2,;75.35,-26.67,;76.74,-26.03,;76.88,-24.51,;75.73,-23.49,;74.23,-23.83,;76.34,-22.08,;77.87,-22.22,;78.21,-23.73,;79.62,-24.34,;73.96,-29.12,;74.45,-30.59,;73.68,-31.92,;74.45,-33.25,;73.69,-34.59,;76,-33.25,;76.76,-31.92,;78.3,-31.92,;79.07,-33.25,;80.61,-33.41,;80.93,-34.92,;82.34,-35.54,;79.6,-35.7,;79.29,-37.21,;77.82,-37.69,;76.67,-36.66,;76.99,-35.14,;78.45,-34.66,;75.99,-30.57,)| Show InChI InChI=1S/C25H27N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h10-11H,6-9H2,1-5H3,(H2,26,27,28,29,30) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366748
(CHEMBL4172447)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4CCCc4nn3C)c21 |(56.01,-27.53,;54.75,-26.64,;53.35,-27.27,;53.2,-28.81,;51.8,-29.44,;50.55,-28.54,;50.7,-27.02,;52.09,-26.38,;52.23,-24.85,;51.08,-23.84,;49.58,-24.17,;51.69,-22.42,;53.22,-22.57,;53.56,-24.07,;54.97,-24.68,;49.31,-29.46,;49.8,-30.93,;49.03,-32.27,;49.8,-33.6,;49.03,-34.93,;51.35,-33.6,;52.11,-32.26,;53.65,-32.26,;54.42,-33.6,;53.8,-35.01,;52.47,-35.78,;52.79,-37.29,;54.32,-37.44,;54.95,-36.04,;56.28,-35.27,;55.96,-33.76,;56.99,-32.62,;51.34,-30.92,)| Show InChI InChI=1S/C24H25N7O2/c1-11-20(12(2)33-30-11)16-9-18-15(10-19(16)32-5)21-22(27-18)25-13(3)26-23(21)28-24-14-7-6-8-17(14)29-31(24)4/h9-10H,6-8H2,1-5H3,(H2,25,26,27,28) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366704
(CHEMBL4166630)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)C)c21 |(56.18,-8.92,;54.93,-8.02,;53.53,-8.66,;53.38,-10.19,;51.98,-10.83,;50.73,-9.93,;50.87,-8.41,;52.27,-7.77,;52.41,-6.24,;51.25,-5.22,;49.75,-5.56,;51.86,-3.81,;53.4,-3.95,;53.73,-5.46,;55.15,-6.07,;49.48,-10.85,;49.97,-12.32,;49.2,-13.65,;49.98,-14.98,;49.21,-16.32,;51.52,-14.98,;52.29,-13.65,;53.83,-13.65,;54.6,-14.98,;53.98,-16.39,;55.12,-17.42,;54.96,-18.95,;56.46,-16.65,;56.14,-15.15,;57.17,-14,;56.69,-12.54,;58.67,-14.32,;51.52,-12.3,)| Show InChI InChI=1S/C24H27N7O2/c1-11(2)31-20(8-12(3)29-31)28-24-22-16-10-19(32-7)17(21-13(4)30-33-14(21)5)9-18(16)27-23(22)25-15(6)26-24/h8-11H,1-7H3,(H2,25,26,27,28) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366717
(CHEMBL4176849)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C(C)C)c21 |(63.74,-46.06,;62.48,-45.16,;61.08,-45.8,;60.93,-47.33,;59.53,-47.97,;58.28,-47.07,;58.43,-45.54,;59.82,-44.9,;59.96,-43.38,;58.81,-42.36,;57.3,-42.7,;59.42,-40.95,;60.95,-41.09,;61.29,-42.6,;62.7,-43.21,;57.04,-47.99,;57.52,-49.45,;56.76,-50.79,;57.53,-52.12,;56.76,-53.46,;59.08,-52.12,;59.84,-50.79,;61.38,-50.79,;62.15,-52.12,;61.53,-53.53,;62.67,-54.56,;64.01,-53.79,;63.69,-52.28,;64.72,-51.14,;62.51,-56.09,;61.11,-56.72,;63.76,-57,;59.07,-49.44,)| Show InChI InChI=1S/C24H27N7O2/c1-11(2)17-10-20(31(6)29-17)28-24-22-15-9-19(32-7)16(21-12(3)30-33-13(21)4)8-18(15)27-23(22)25-14(5)26-24/h8-11H,1-7H3,(H2,25,26,27,28) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM179480
(US9675697, Cpd. No. 68)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;2.06,2.12,;.57,1.72,;2.54,3.59,;4.08,3.59,;5.11,4.73,;6.61,4.41,;7.09,2.95,;6.06,1.8,;4.55,2.12,;2.46,-1.17,)| Show InChI InChI=1S/C26H23N5O2/c1-12-23(16-8-6-7-9-19(16)27-12)25-24-17-11-21(32-5)18(22-13(2)31-33-14(22)3)10-20(17)30-26(24)29-15(4)28-25/h6-11,27H,1-5H3,(H,28,29,30) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366716
(CHEMBL4174669)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccccc34)c21 |(37.3,-7.41,;36.04,-6.52,;34.64,-7.16,;34.49,-8.69,;33.09,-9.33,;31.83,-8.43,;31.98,-6.9,;33.38,-6.27,;33.52,-4.74,;32.37,-3.72,;30.86,-4.05,;32.97,-2.31,;34.51,-2.45,;34.84,-3.95,;36.26,-4.56,;30.59,-9.35,;31.08,-10.81,;30.31,-12.15,;31.09,-13.48,;30.32,-14.82,;32.63,-13.48,;33.4,-12.15,;34.94,-12.15,;35.71,-13.48,;37.25,-13.64,;37.57,-15.15,;38.97,-15.78,;36.23,-15.92,;35.92,-17.42,;34.46,-17.89,;33.32,-16.86,;33.64,-15.36,;35.09,-14.89,;32.63,-10.8,)| Show InChI InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366724
(CHEMBL4172277)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C)c21 |(37.75,-45.36,;36.5,-44.46,;35.1,-45.1,;34.94,-46.63,;33.54,-47.27,;32.29,-46.37,;32.44,-44.84,;33.83,-44.2,;33.98,-42.68,;32.82,-41.66,;31.32,-42,;33.43,-40.25,;34.96,-40.39,;35.3,-41.89,;36.71,-42.51,;31.05,-47.29,;31.54,-48.75,;30.77,-50.09,;31.55,-51.42,;30.78,-52.76,;33.09,-51.42,;33.86,-50.09,;35.4,-50.09,;36.17,-51.42,;35.54,-52.83,;36.69,-53.86,;36.53,-55.39,;38.02,-53.09,;37.7,-51.58,;38.73,-50.44,;33.09,-48.74,)| Show InChI InChI=1S/C22H23N7O2/c1-10-7-18(29(5)27-10)26-22-20-14-9-17(30-6)15(19-11(2)28-31-12(19)3)8-16(14)25-21(20)23-13(4)24-22/h7-9H,1-6H3,(H2,23,24,25,26) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366707
(CHEMBL4164393)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(CCO)c4ccccc34)c21 |(22.4,-46.41,;21.15,-45.52,;19.74,-46.16,;19.59,-47.69,;18.19,-48.33,;16.94,-47.43,;17.08,-45.9,;18.48,-45.27,;18.62,-43.74,;17.47,-42.72,;15.97,-43.06,;18.08,-41.31,;19.61,-41.45,;19.95,-42.95,;21.36,-43.56,;15.7,-48.35,;16.19,-49.81,;15.42,-51.15,;16.2,-52.48,;15.42,-53.82,;17.74,-52.48,;18.5,-51.15,;20.04,-51.15,;20.82,-52.48,;22.35,-52.65,;22.67,-54.15,;24.08,-54.78,;25.33,-53.88,;26.74,-54.51,;21.34,-54.93,;21.02,-56.42,;19.57,-56.89,;18.42,-55.86,;18.75,-54.36,;20.21,-53.89,;17.74,-49.8,)| Show InChI InChI=1S/C26H25N7O3/c1-13-22(14(2)36-32-13)18-11-19-17(12-21(18)35-4)23-25(29-19)27-15(3)28-26(23)30-24-16-7-5-6-8-20(16)33(31-24)9-10-34/h5-8,11-12,34H,9-10H2,1-4H3,(H2,27,28,29,30,31) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366692
(CHEMBL4162784)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C(C)(C)C)c21 |(75.7,-45.74,;74.45,-44.84,;73.05,-45.48,;72.9,-47.01,;71.5,-47.65,;70.25,-46.75,;70.39,-45.22,;71.79,-44.58,;71.93,-43.06,;70.78,-42.04,;69.27,-42.38,;71.39,-40.63,;72.92,-40.77,;73.26,-42.28,;74.67,-42.89,;69,-47.67,;69.49,-49.14,;68.73,-50.47,;69.5,-51.8,;68.73,-53.14,;71.05,-51.8,;71.81,-50.47,;73.35,-50.47,;74.12,-51.8,;73.5,-53.21,;74.64,-54.24,;75.98,-53.47,;75.66,-51.97,;76.69,-50.82,;74.48,-55.77,;73.07,-56.4,;75.73,-56.68,;74.07,-57.25,;71.04,-49.12,)| Show InChI InChI=1S/C25H29N7O2/c1-12-21(13(2)34-31-12)16-9-17-15(10-18(16)33-8)22-23(28-17)26-14(3)27-24(22)29-20-11-19(25(4,5)6)30-32(20)7/h9-11H,1-8H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366714
(CHEMBL4168913)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3n[nH]c4ccccc34)c21 |(9.17,-45.35,;7.91,-44.46,;6.52,-45.1,;6.36,-46.63,;4.96,-47.27,;3.71,-46.37,;3.86,-44.84,;5.25,-44.21,;5.39,-42.68,;4.24,-41.66,;2.73,-42,;4.84,-40.25,;6.38,-40.39,;6.72,-41.89,;8.14,-42.5,;2.46,-47.29,;2.95,-48.75,;2.19,-50.09,;2.96,-51.42,;2.19,-52.76,;4.5,-51.43,;5.28,-50.09,;6.82,-50.09,;7.58,-51.43,;9.12,-51.59,;9.44,-53.1,;8.11,-53.87,;7.79,-55.36,;6.33,-55.83,;5.19,-54.8,;5.51,-53.3,;6.97,-52.84,;4.5,-48.74,)| Show InChI InChI=1S/C24H21N7O2/c1-11-20(12(2)33-31-11)16-9-18-15(10-19(16)32-4)21-23(27-18)25-13(3)26-24(21)28-22-14-7-5-6-8-17(14)29-30-22/h5-10H,1-4H3,(H3,25,26,27,28,29,30) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366705
(CHEMBL4159422)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C3CCC3)c21 |(11.56,-7.05,;10.3,-6.16,;8.9,-6.79,;8.75,-8.33,;7.35,-8.96,;6.1,-8.06,;6.24,-6.54,;7.64,-5.9,;7.78,-4.37,;6.63,-3.36,;5.12,-3.69,;7.24,-1.94,;8.77,-2.09,;9.11,-3.59,;10.52,-4.2,;4.85,-8.98,;5.34,-10.45,;4.58,-11.79,;5.35,-13.12,;4.58,-14.45,;6.9,-13.12,;7.66,-11.78,;9.2,-11.78,;9.97,-13.12,;9.35,-14.52,;10.49,-15.56,;11.83,-14.79,;11.51,-13.28,;12.54,-12.14,;10.33,-17.09,;9.14,-18.05,;10.11,-19.25,;11.31,-18.28,;6.89,-10.44,)| Show InChI InChI=1S/C25H27N7O2/c1-12-22(13(2)34-31-12)17-9-19-16(10-20(17)33-5)23-24(28-19)26-14(3)27-25(23)29-21-11-18(30-32(21)4)15-7-6-8-15/h9-11,15H,6-8H2,1-5H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366671
(CHEMBL4170044)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C(C)(C)C(F)(F)F)c21 |(24.72,-7.29,;23.47,-6.4,;22.07,-7.04,;21.92,-8.57,;20.52,-9.2,;19.27,-8.3,;19.41,-6.78,;20.81,-6.14,;20.95,-4.62,;19.79,-3.6,;18.29,-3.93,;20.4,-2.18,;21.94,-2.33,;22.27,-3.83,;23.69,-4.44,;18.02,-9.22,;18.51,-10.69,;17.74,-12.03,;18.52,-13.36,;17.75,-14.69,;20.06,-13.36,;20.83,-12.02,;22.37,-12.02,;23.14,-13.36,;22.52,-14.77,;23.66,-15.8,;24.99,-15.03,;24.67,-13.52,;25.71,-12.38,;23.5,-17.32,;25.04,-17.32,;24.27,-18.65,;22.09,-17.95,;21.93,-19.49,;20.85,-17.05,;20.75,-18.71,;20.06,-10.68,)| Show InChI InChI=1S/C25H26F3N7O2/c1-11-20(12(2)37-34-11)15-8-16-14(9-17(15)36-7)21-22(31-16)29-13(3)30-23(21)32-19-10-18(33-35(19)6)24(4,5)25(26,27)28/h8-10H,1-7H3,(H2,29,30,31,32) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366720
(CHEMBL4163185)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C3CCC3)c21 |(85.48,-10.08,;84.23,-9.19,;82.83,-9.83,;82.68,-11.36,;81.28,-12,;80.03,-11.1,;80.17,-9.57,;81.57,-8.93,;81.71,-7.41,;80.55,-6.39,;79.05,-6.73,;81.16,-4.98,;82.7,-5.12,;83.03,-6.62,;84.45,-7.23,;78.78,-12.02,;79.27,-13.48,;78.5,-14.82,;79.28,-16.15,;78.51,-17.48,;80.82,-16.15,;81.59,-14.82,;83.13,-14.82,;83.9,-16.15,;83.28,-17.56,;84.42,-18.59,;84.26,-20.12,;85.75,-17.82,;85.43,-16.31,;86.47,-15.17,;88,-15.09,;87.92,-13.55,;86.38,-13.63,;80.82,-13.47,)| Show InChI InChI=1S/C25H27N7O2/c1-12-9-21(32(30-12)16-7-6-8-16)29-25-23-17-11-20(33-5)18(22-13(2)31-34-14(22)3)10-19(17)28-24(23)26-15(4)27-25/h9-11,16H,6-8H2,1-5H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366711
(CHEMBL4166235)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C(F)(F)F)c21 |(50.89,-45.2,;49.64,-44.31,;48.24,-44.94,;48.09,-46.48,;46.69,-47.11,;45.44,-46.21,;45.58,-44.69,;46.98,-44.05,;47.12,-42.52,;45.96,-41.51,;44.46,-41.84,;46.58,-40.09,;48.11,-40.24,;48.45,-41.74,;49.86,-42.35,;44.19,-47.13,;44.68,-48.6,;43.92,-49.94,;44.69,-51.27,;43.92,-52.6,;46.23,-51.27,;47,-49.93,;48.54,-49.93,;49.31,-51.27,;48.69,-52.67,;49.83,-53.7,;51.17,-52.94,;50.85,-51.43,;51.88,-50.28,;49.67,-55.24,;48.26,-55.86,;50.92,-56.14,;49.66,-56.77,;46.23,-48.59,)| Show InChI InChI=1S/C22H20F3N7O2/c1-9-18(10(2)34-31-9)13-6-14-12(7-15(13)33-5)19-20(28-14)26-11(3)27-21(19)29-17-8-16(22(23,24)25)30-32(17)4/h6-8H,1-5H3,(H2,26,27,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366723
(CHEMBL4174543)Show SMILES CCn1nc(C)cc1Nc1nc(C)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 |(41.92,-13.56,;40.41,-13.24,;39.38,-14.38,;39.7,-15.89,;38.37,-16.66,;38.21,-18.19,;37.22,-15.63,;37.85,-14.22,;37.08,-12.89,;35.54,-12.89,;34.77,-14.22,;33.23,-14.22,;32.46,-15.55,;32.45,-12.89,;33.22,-11.55,;32.73,-10.09,;33.97,-9.17,;34.12,-7.64,;35.51,-7,;35.66,-5.48,;34.5,-4.46,;33,-4.8,;35.11,-3.05,;36.64,-3.19,;36.98,-4.69,;38.39,-5.31,;36.77,-7.9,;38.18,-7.26,;39.43,-8.15,;36.62,-9.43,;35.22,-10.07,;34.77,-11.54,)| Show InChI InChI=1S/C23H25N7O2/c1-7-30-19(8-11(2)28-30)27-23-21-15-10-18(31-6)16(20-12(3)29-32-13(20)4)9-17(15)26-22(21)24-14(5)25-23/h8-10H,7H2,1-6H3,(H2,24,25,26,27) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50366709
(CHEMBL4177214)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ncccc34)c21 |(48.87,-7.95,;47.62,-7.06,;46.22,-7.69,;46.07,-9.22,;44.67,-9.86,;43.41,-8.96,;43.56,-7.44,;44.95,-6.8,;45.1,-5.28,;43.95,-4.25,;42.44,-4.59,;44.55,-2.84,;46.09,-2.98,;46.42,-4.49,;47.84,-5.09,;42.17,-9.88,;42.66,-11.34,;41.89,-12.68,;42.67,-14.01,;41.9,-15.35,;44.21,-14.02,;44.98,-12.68,;46.52,-12.68,;47.29,-14.02,;48.83,-14.18,;49.15,-15.68,;50.55,-16.32,;47.81,-16.46,;47.49,-17.95,;46.04,-18.42,;44.89,-17.39,;45.22,-15.89,;46.67,-15.42,;44.21,-11.33,)| Show InChI InChI=1S/C24H22N8O2/c1-11-19(12(2)34-31-11)16-9-17-15(10-18(16)33-5)20-22(28-17)26-13(3)27-23(20)29-21-14-7-6-8-25-24(14)32(4)30-21/h6-10H,1-5H3,(H2,26,27,28,29,30) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell... |
J Med Chem 61: 6110-6120 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00483
BindingDB Entry DOI: 10.7270/Q26M39B1 |
More data for this
Ligand-Target Pair | |
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