Found 9 hits Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4' and Ligand = 'BDBM50544597' 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)) | BDBM50544597
(GSK778)Show SMILES COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1 |r,wU:21.21,wD:30.35,(16.67,-5.18,;15.91,-6.52,;14.37,-6.52,;13.6,-7.86,;14.23,-9.26,;13.1,-10.29,;13.11,-11.84,;11.78,-12.61,;10.44,-11.84,;9.11,-12.62,;7.77,-11.85,;6.44,-12.61,;5.03,-11.99,;4.71,-10.48,;4,-13.13,;4.77,-14.47,;6.28,-14.15,;7.42,-15.18,;7.78,-10.31,;6.44,-9.54,;6.44,-8,;5.11,-7.23,;3.71,-7.86,;2.68,-6.71,;3.45,-5.38,;4.95,-5.7,;9.1,-9.54,;10.44,-10.3,;11.77,-9.53,;12.08,-8.03,;11.05,-6.88,;9.54,-7.21,;11.52,-5.42,;13.02,-5.1,;13.49,-3.64,;12.46,-2.5,;10.95,-2.83,;10.48,-4.29,)| Show InChI InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1 | PDB
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| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escher... |
J Med Chem 63: 9020-9044 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00566
BindingDB Entry DOI: 10.7270/Q2348Q0N |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50544597
(GSK778)Show SMILES COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1 |r,wU:21.21,wD:30.35,(16.67,-5.18,;15.91,-6.52,;14.37,-6.52,;13.6,-7.86,;14.23,-9.26,;13.1,-10.29,;13.11,-11.84,;11.78,-12.61,;10.44,-11.84,;9.11,-12.62,;7.77,-11.85,;6.44,-12.61,;5.03,-11.99,;4.71,-10.48,;4,-13.13,;4.77,-14.47,;6.28,-14.15,;7.42,-15.18,;7.78,-10.31,;6.44,-9.54,;6.44,-8,;5.11,-7.23,;3.71,-7.86,;2.68,-6.71,;3.45,-5.38,;4.95,-5.7,;9.1,-9.54,;10.44,-10.3,;11.77,-9.53,;12.08,-8.03,;11.05,-6.88,;9.54,-7.21,;11.52,-5.42,;13.02,-5.1,;13.49,-3.64,;12.46,-2.5,;10.95,-2.83,;10.48,-4.29,)| Show InChI InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1 | PDB
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| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113953
BindingDB Entry DOI: 10.7270/Q2GB283T |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50544597
(GSK778)Show SMILES COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1 |r,wU:21.21,wD:30.35,(16.67,-5.18,;15.91,-6.52,;14.37,-6.52,;13.6,-7.86,;14.23,-9.26,;13.1,-10.29,;13.11,-11.84,;11.78,-12.61,;10.44,-11.84,;9.11,-12.62,;7.77,-11.85,;6.44,-12.61,;5.03,-11.99,;4.71,-10.48,;4,-13.13,;4.77,-14.47,;6.28,-14.15,;7.42,-15.18,;7.78,-10.31,;6.44,-9.54,;6.44,-8,;5.11,-7.23,;3.71,-7.86,;2.68,-6.71,;3.45,-5.38,;4.95,-5.7,;9.1,-9.54,;10.44,-10.3,;11.77,-9.53,;12.08,-8.03,;11.05,-6.88,;9.54,-7.21,;11.52,-5.42,;13.02,-5.1,;13.49,-3.64,;12.46,-2.5,;10.95,-2.83,;10.48,-4.29,)| Show InChI InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1 | PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
Displacement of bromosporine-tracer from BRD4 (unknown origin) expressed in HEK293 cells by NanoBRET NanoGlo substrate based NanoBRET assay |
J Med Chem 63: 9020-9044 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00566
BindingDB Entry DOI: 10.7270/Q2348Q0N |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50544597
(GSK778)Show SMILES COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1 |r,wU:21.21,wD:30.35,(16.67,-5.18,;15.91,-6.52,;14.37,-6.52,;13.6,-7.86,;14.23,-9.26,;13.1,-10.29,;13.11,-11.84,;11.78,-12.61,;10.44,-11.84,;9.11,-12.62,;7.77,-11.85,;6.44,-12.61,;5.03,-11.99,;4.71,-10.48,;4,-13.13,;4.77,-14.47,;6.28,-14.15,;7.42,-15.18,;7.78,-10.31,;6.44,-9.54,;6.44,-8,;5.11,-7.23,;3.71,-7.86,;2.68,-6.71,;3.45,-5.38,;4.95,-5.7,;9.1,-9.54,;10.44,-10.3,;11.77,-9.53,;12.08,-8.03,;11.05,-6.88,;9.54,-7.21,;11.52,-5.42,;13.02,-5.1,;13.49,-3.64,;12.46,-2.5,;10.95,-2.83,;10.48,-4.29,)| Show InChI InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1 | PDB
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| n/a | n/a | 5.84E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113953
BindingDB Entry DOI: 10.7270/Q2GB283T |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50544597
(GSK778)Show SMILES COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1 |r,wU:21.21,wD:30.35,(16.67,-5.18,;15.91,-6.52,;14.37,-6.52,;13.6,-7.86,;14.23,-9.26,;13.1,-10.29,;13.11,-11.84,;11.78,-12.61,;10.44,-11.84,;9.11,-12.62,;7.77,-11.85,;6.44,-12.61,;5.03,-11.99,;4.71,-10.48,;4,-13.13,;4.77,-14.47,;6.28,-14.15,;7.42,-15.18,;7.78,-10.31,;6.44,-9.54,;6.44,-8,;5.11,-7.23,;3.71,-7.86,;2.68,-6.71,;3.45,-5.38,;4.95,-5.7,;9.1,-9.54,;10.44,-10.3,;11.77,-9.53,;12.08,-8.03,;11.05,-6.88,;9.54,-7.21,;11.52,-5.42,;13.02,-5.1,;13.49,-3.64,;12.46,-2.5,;10.95,-2.83,;10.48,-4.29,)| Show InChI InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1 | PDB
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| n/a | n/a | 6.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escheri... |
J Med Chem 63: 9020-9044 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00566
BindingDB Entry DOI: 10.7270/Q2348Q0N |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50544597
(GSK778)Show SMILES COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1 |r,wU:21.21,wD:30.35,(16.67,-5.18,;15.91,-6.52,;14.37,-6.52,;13.6,-7.86,;14.23,-9.26,;13.1,-10.29,;13.11,-11.84,;11.78,-12.61,;10.44,-11.84,;9.11,-12.62,;7.77,-11.85,;6.44,-12.61,;5.03,-11.99,;4.71,-10.48,;4,-13.13,;4.77,-14.47,;6.28,-14.15,;7.42,-15.18,;7.78,-10.31,;6.44,-9.54,;6.44,-8,;5.11,-7.23,;3.71,-7.86,;2.68,-6.71,;3.45,-5.38,;4.95,-5.7,;9.1,-9.54,;10.44,-10.3,;11.77,-9.53,;12.08,-8.03,;11.05,-6.88,;9.54,-7.21,;11.52,-5.42,;13.02,-5.1,;13.49,-3.64,;12.46,-2.5,;10.95,-2.83,;10.48,-4.29,)| Show InChI InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1 | PDB
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| n/a | n/a | n/a | 1.26E+3 | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 BD2 (333 to 460 residues) (unknown origin) by surface plasmon resonance method |
J Med Chem 63: 9020-9044 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00566
BindingDB Entry DOI: 10.7270/Q2348Q0N |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50544597
(GSK778)Show SMILES COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1 |r,wU:21.21,wD:30.35,(16.67,-5.18,;15.91,-6.52,;14.37,-6.52,;13.6,-7.86,;14.23,-9.26,;13.1,-10.29,;13.11,-11.84,;11.78,-12.61,;10.44,-11.84,;9.11,-12.62,;7.77,-11.85,;6.44,-12.61,;5.03,-11.99,;4.71,-10.48,;4,-13.13,;4.77,-14.47,;6.28,-14.15,;7.42,-15.18,;7.78,-10.31,;6.44,-9.54,;6.44,-8,;5.11,-7.23,;3.71,-7.86,;2.68,-6.71,;3.45,-5.38,;4.95,-5.7,;9.1,-9.54,;10.44,-10.3,;11.77,-9.53,;12.08,-8.03,;11.05,-6.88,;9.54,-7.21,;11.52,-5.42,;13.02,-5.1,;13.49,-3.64,;12.46,-2.5,;10.95,-2.83,;10.48,-4.29,)| Show InChI InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1 | PDB
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| n/a | n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by Discover X assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50544597
(GSK778)Show SMILES COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1 |r,wU:21.21,wD:30.35,(16.67,-5.18,;15.91,-6.52,;14.37,-6.52,;13.6,-7.86,;14.23,-9.26,;13.1,-10.29,;13.11,-11.84,;11.78,-12.61,;10.44,-11.84,;9.11,-12.62,;7.77,-11.85,;6.44,-12.61,;5.03,-11.99,;4.71,-10.48,;4,-13.13,;4.77,-14.47,;6.28,-14.15,;7.42,-15.18,;7.78,-10.31,;6.44,-9.54,;6.44,-8,;5.11,-7.23,;3.71,-7.86,;2.68,-6.71,;3.45,-5.38,;4.95,-5.7,;9.1,-9.54,;10.44,-10.3,;11.77,-9.53,;12.08,-8.03,;11.05,-6.88,;9.54,-7.21,;11.52,-5.42,;13.02,-5.1,;13.49,-3.64,;12.46,-2.5,;10.95,-2.83,;10.48,-4.29,)| Show InChI InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1 | PDB
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| n/a | n/a | n/a | 0.630 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to human partial length BRD4 BD2 expressed in bacterial expression system assessed as dissociation constant by BROMOscan assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50544597
(GSK778)Show SMILES COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1 |r,wU:21.21,wD:30.35,(16.67,-5.18,;15.91,-6.52,;14.37,-6.52,;13.6,-7.86,;14.23,-9.26,;13.1,-10.29,;13.11,-11.84,;11.78,-12.61,;10.44,-11.84,;9.11,-12.62,;7.77,-11.85,;6.44,-12.61,;5.03,-11.99,;4.71,-10.48,;4,-13.13,;4.77,-14.47,;6.28,-14.15,;7.42,-15.18,;7.78,-10.31,;6.44,-9.54,;6.44,-8,;5.11,-7.23,;3.71,-7.86,;2.68,-6.71,;3.45,-5.38,;4.95,-5.7,;9.1,-9.54,;10.44,-10.3,;11.77,-9.53,;12.08,-8.03,;11.05,-6.88,;9.54,-7.21,;11.52,-5.42,;13.02,-5.1,;13.49,-3.64,;12.46,-2.5,;10.95,-2.83,;10.48,-4.29,)| Show InChI InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1 | PDB
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GSK
Curated by ChEMBL
| Assay Description
Binding affinity to N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli by surface plasmon reson... |
J Med Chem 63: 9020-9044 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00566
BindingDB Entry DOI: 10.7270/Q2348Q0N |
More data for this
Ligand-Target Pair | |
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