Found 3759 hits with Last Name = 'zhou' and Initial = 'b' 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 |
|---|
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50325767
(3-(2'-chlorobiphenyl-3-yl)-1H-pyrazole-1-carboxami...)Show InChI InChI=1S/C16H12ClN3O/c17-14-7-2-1-6-13(14)11-4-3-5-12(10-11)15-8-9-20(19-15)16(18)21/h1-10H,(H2,18,21) | PDB
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| 0.0180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Nav 1.7 channel by electrophysiology |
Bioorg Med Chem Lett 20: 5480-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50325766
(3-(2'-chlorobiphenyl-4-yl)-1H-pyrazole-1-carboxami...)Show InChI InChI=1S/C16H12ClN3O/c17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15-9-10-20(19-15)16(18)21/h1-10H,(H2,18,21) | PDB
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| CHEMBL
PC cid
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PubMed
| 0.111 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Nav 1.7 channel by electrophysiology |
Bioorg Med Chem Lett 20: 5480-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM50459819
(CHEMBL4228445)Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1 |(34.96,-28.14,;33.49,-28.62,;32.34,-27.6,;32.49,-26.07,;31.08,-25.45,;30.06,-26.6,;30.85,-27.93,;30.23,-29.34,;31.14,-30.58,;32.66,-30.41,;33.58,-31.65,;32.96,-33.05,;31.44,-33.22,;30.55,-34.48,;29.08,-34.01,;27.74,-34.79,;26.4,-34.02,;25.07,-34.79,;24.91,-36.32,;26.05,-37.35,;23.4,-36.64,;22.63,-35.31,;23.67,-34.16,;23.35,-32.66,;26.4,-32.47,;25.07,-31.7,;25.07,-30.16,;27.73,-31.7,;29.07,-32.47,;30.53,-31.98,;35.11,-31.48,;35.73,-30.07,;36.02,-32.72,;35.4,-34.13,;30.74,-23.95,;31.21,-22.48,;29.7,-22.81,)| Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31) | PDB
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| Article
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| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD3 bromodomain 1 (24 to 144 residues) (unknown origin) expressed in ... |
J Med Chem 61: 462-481 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01816
BindingDB Entry DOI: 10.7270/Q2CV4MD0 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM50459819
(CHEMBL4228445)Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1 |(34.96,-28.14,;33.49,-28.62,;32.34,-27.6,;32.49,-26.07,;31.08,-25.45,;30.06,-26.6,;30.85,-27.93,;30.23,-29.34,;31.14,-30.58,;32.66,-30.41,;33.58,-31.65,;32.96,-33.05,;31.44,-33.22,;30.55,-34.48,;29.08,-34.01,;27.74,-34.79,;26.4,-34.02,;25.07,-34.79,;24.91,-36.32,;26.05,-37.35,;23.4,-36.64,;22.63,-35.31,;23.67,-34.16,;23.35,-32.66,;26.4,-32.47,;25.07,-31.7,;25.07,-30.16,;27.73,-31.7,;29.07,-32.47,;30.53,-31.98,;35.11,-31.48,;35.73,-30.07,;36.02,-32.72,;35.4,-34.13,;30.74,-23.95,;31.21,-22.48,;29.7,-22.81,)| Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31) | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD3 bromodomain 2 (306 to 417residues) (unknown origin) expressed in ... |
J Med Chem 61: 462-481 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01816
BindingDB Entry DOI: 10.7270/Q2CV4MD0 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2
(Homo sapiens (Human)) | BDBM50459819
(CHEMBL4228445)Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1 |(34.96,-28.14,;33.49,-28.62,;32.34,-27.6,;32.49,-26.07,;31.08,-25.45,;30.06,-26.6,;30.85,-27.93,;30.23,-29.34,;31.14,-30.58,;32.66,-30.41,;33.58,-31.65,;32.96,-33.05,;31.44,-33.22,;30.55,-34.48,;29.08,-34.01,;27.74,-34.79,;26.4,-34.02,;25.07,-34.79,;24.91,-36.32,;26.05,-37.35,;23.4,-36.64,;22.63,-35.31,;23.67,-34.16,;23.35,-32.66,;26.4,-32.47,;25.07,-31.7,;25.07,-30.16,;27.73,-31.7,;29.07,-32.47,;30.53,-31.98,;35.11,-31.48,;35.73,-30.07,;36.02,-32.72,;35.4,-34.13,;30.74,-23.95,;31.21,-22.48,;29.7,-22.81,)| Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31) | PDB
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| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD2 bromodomain 2 (349 to 460 residues) (unknown origin) expressed in... |
J Med Chem 61: 462-481 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01816
BindingDB Entry DOI: 10.7270/Q2CV4MD0 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50453810
(CHEMBL4208405)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c21 |(25.33,-10.26,;23.99,-9.49,;22.65,-10.26,;22.65,-11.8,;21.32,-12.57,;19.99,-11.8,;19.99,-10.27,;21.31,-9.5,;21.3,-7.95,;20.05,-7.05,;18.58,-7.53,;20.52,-5.57,;22.06,-5.57,;22.55,-7.03,;24.02,-7.5,;18.85,-12.83,;19.48,-14.23,;18.86,-15.62,;19.76,-16.86,;21.28,-16.69,;21.9,-15.3,;23.43,-15.13,;24.2,-13.79,;23.57,-12.38,;25.71,-14.11,;25.88,-15.64,;27.12,-16.54,;26.96,-18.07,;25.55,-18.7,;24.31,-17.79,;24.47,-16.27,;21,-14.07,)| Show InChI InChI=1S/C25H21N5O2/c1-12-22(15-7-5-6-8-18(15)28-12)24-23-16-10-20(31-4)17(21-13(2)30-32-14(21)3)9-19(16)29-25(23)27-11-26-24/h5-11,28H,1-4H3,(H,26,27,29) | PDB
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| <0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50453769
(CHEMBL4214978)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccc(F)cc34)c21 |(25.46,-23.84,;24.12,-23.07,;22.78,-23.85,;22.78,-25.38,;21.46,-26.15,;20.13,-25.39,;20.12,-23.85,;21.44,-23.08,;21.43,-21.53,;20.18,-20.63,;18.71,-21.11,;20.65,-19.16,;22.19,-19.15,;22.68,-20.61,;24.15,-21.08,;18.99,-26.41,;19.62,-27.81,;19,-29.2,;19.89,-30.44,;21.42,-30.28,;22.03,-28.88,;23.56,-28.71,;24.33,-27.37,;23.7,-25.96,;25.84,-27.69,;26.01,-29.22,;27.25,-30.12,;27.09,-31.65,;25.68,-32.28,;25.52,-33.82,;24.44,-31.38,;24.6,-29.85,;21.14,-27.65,)| Show InChI InChI=1S/C25H20FN5O2/c1-11-22(15-7-14(26)5-6-18(15)29-11)24-23-16-9-20(32-4)17(21-12(2)31-33-13(21)3)8-19(16)30-25(23)28-10-27-24/h5-10,29H,1-4H3,(H,27,28,30) | PDB
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| <0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50459819
(CHEMBL4228445)Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1 |(34.96,-28.14,;33.49,-28.62,;32.34,-27.6,;32.49,-26.07,;31.08,-25.45,;30.06,-26.6,;30.85,-27.93,;30.23,-29.34,;31.14,-30.58,;32.66,-30.41,;33.58,-31.65,;32.96,-33.05,;31.44,-33.22,;30.55,-34.48,;29.08,-34.01,;27.74,-34.79,;26.4,-34.02,;25.07,-34.79,;24.91,-36.32,;26.05,-37.35,;23.4,-36.64,;22.63,-35.31,;23.67,-34.16,;23.35,-32.66,;26.4,-32.47,;25.07,-31.7,;25.07,-30.16,;27.73,-31.7,;29.07,-32.47,;30.53,-31.98,;35.11,-31.48,;35.73,-30.07,;36.02,-32.72,;35.4,-34.13,;30.74,-23.95,;31.21,-22.48,;29.7,-22.81,)| Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31) | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) expressed in ... |
J Med Chem 61: 462-481 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01816
BindingDB Entry DOI: 10.7270/Q2CV4MD0 |
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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| 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)) | 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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| <0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50453807
(CHEMBL4211497)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4ccc(F)cc34)c21 |(9.93,-36.85,;8.59,-36.08,;7.25,-36.86,;7.25,-38.39,;5.93,-39.16,;4.6,-38.4,;4.59,-36.86,;5.91,-36.09,;5.91,-34.54,;4.65,-33.64,;3.19,-34.12,;5.12,-32.17,;6.67,-32.16,;7.15,-33.63,;8.62,-34.1,;3.46,-39.42,;4.09,-40.82,;3.47,-42.21,;4.36,-43.45,;5.89,-43.28,;6.5,-41.89,;8.04,-41.72,;8.81,-40.39,;10.32,-40.7,;10.48,-42.24,;11.72,-43.13,;11.57,-44.66,;10.16,-45.3,;10,-46.83,;8.92,-44.39,;9.07,-42.86,;5.61,-40.66,)| Show InChI InChI=1S/C24H18FN5O2/c1-11-21(12(2)32-30-11)16-7-19-15(8-20(16)31-3)22-23(27-10-28-24(22)29-19)17-9-26-18-5-4-13(25)6-14(17)18/h4-10,26H,1-3H3,(H,27,28,29) | PDB
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| <0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3 [326-398]
(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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THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50453810
(CHEMBL4208405)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c21 |(25.33,-10.26,;23.99,-9.49,;22.65,-10.26,;22.65,-11.8,;21.32,-12.57,;19.99,-11.8,;19.99,-10.27,;21.31,-9.5,;21.3,-7.95,;20.05,-7.05,;18.58,-7.53,;20.52,-5.57,;22.06,-5.57,;22.55,-7.03,;24.02,-7.5,;18.85,-12.83,;19.48,-14.23,;18.86,-15.62,;19.76,-16.86,;21.28,-16.69,;21.9,-15.3,;23.43,-15.13,;24.2,-13.79,;23.57,-12.38,;25.71,-14.11,;25.88,-15.64,;27.12,-16.54,;26.96,-18.07,;25.55,-18.7,;24.31,-17.79,;24.47,-16.27,;21,-14.07,)| Show InChI InChI=1S/C25H21N5O2/c1-12-22(15-7-5-6-8-18(15)28-12)24-23-16-10-20(31-4)17(21-13(2)30-32-14(21)3)9-19(16)29-25(23)27-11-26-24/h5-11,28H,1-4H3,(H,26,27,29) | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
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)) | 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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University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
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)) | 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 3 [326-398]
(Homo sapiens (Human)) | BDBM179633
(US9675697, Cpd. No. 316)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)N4CCN(C)CC4)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,;3.54,1.26,;2.14,1.89,;1.97,3.42,;3.22,4.33,;3.06,5.86,;1.65,6.48,;.41,5.58,;1.49,8.01,;2.74,8.92,;2.58,10.45,;1.17,11.08,;1.01,12.61,;-.08,10.17,;.09,8.64,;4.63,3.7,;5.87,4.6,;7.28,3.98,;7.44,2.45,;6.2,1.54,;4.79,2.17,;2.46,-1.17,)| Show InChI InChI=1S/C33H33N7O3/c1-18-29(19(2)43-38-18)25-16-27-24(17-28(25)42-5)30-31(34-20(3)35-32(30)36-27)23-10-11-26(22-9-7-6-8-21(22)23)37-33(41)40-14-12-39(4)13-15-40/h6-11,16-17H,12-15H2,1-5H3,(H,37,41)(H,34,35,36) | PDB
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| 0.820 | -51.9 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50453769
(CHEMBL4214978)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccc(F)cc34)c21 |(25.46,-23.84,;24.12,-23.07,;22.78,-23.85,;22.78,-25.38,;21.46,-26.15,;20.13,-25.39,;20.12,-23.85,;21.44,-23.08,;21.43,-21.53,;20.18,-20.63,;18.71,-21.11,;20.65,-19.16,;22.19,-19.15,;22.68,-20.61,;24.15,-21.08,;18.99,-26.41,;19.62,-27.81,;19,-29.2,;19.89,-30.44,;21.42,-30.28,;22.03,-28.88,;23.56,-28.71,;24.33,-27.37,;23.7,-25.96,;25.84,-27.69,;26.01,-29.22,;27.25,-30.12,;27.09,-31.65,;25.68,-32.28,;25.52,-33.82,;24.44,-31.38,;24.6,-29.85,;21.14,-27.65,)| Show InChI InChI=1S/C25H20FN5O2/c1-11-22(15-7-14(26)5-6-18(15)29-11)24-23-16-9-20(32-4)17(21-12(2)31-33-13(21)3)8-19(16)30-25(23)28-10-27-24/h5-10,29H,1-4H3,(H,27,28,30) | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2
(Homo sapiens (Human)) | BDBM50459819
(CHEMBL4228445)Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1 |(34.96,-28.14,;33.49,-28.62,;32.34,-27.6,;32.49,-26.07,;31.08,-25.45,;30.06,-26.6,;30.85,-27.93,;30.23,-29.34,;31.14,-30.58,;32.66,-30.41,;33.58,-31.65,;32.96,-33.05,;31.44,-33.22,;30.55,-34.48,;29.08,-34.01,;27.74,-34.79,;26.4,-34.02,;25.07,-34.79,;24.91,-36.32,;26.05,-37.35,;23.4,-36.64,;22.63,-35.31,;23.67,-34.16,;23.35,-32.66,;26.4,-32.47,;25.07,-31.7,;25.07,-30.16,;27.73,-31.7,;29.07,-32.47,;30.53,-31.98,;35.11,-31.48,;35.73,-30.07,;36.02,-32.72,;35.4,-34.13,;30.74,-23.95,;31.21,-22.48,;29.7,-22.81,)| Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31) | PDB
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University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD2 bromodomain 1 (72 to 205 residues) (unknown origin) expressed in ... |
J Med Chem 61: 462-481 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01816
BindingDB Entry DOI: 10.7270/Q2CV4MD0 |
More data for this
Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM2579
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | PDB
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| 1 | -50.9 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
GlaxoSmithKline
| Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50162774
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) | PDB
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Wuhan University School of Pharmaceutical Sciences
Curated by ChEMBL
| Assay Description
Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 after 30 mins by fluorescence polarization assay |
ACS Med Chem Lett 7: 1185-1190 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00302
BindingDB Entry DOI: 10.7270/Q25T3NGQ |
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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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 3 [326-398]
(Homo sapiens (Human)) | BDBM179574
(US9675697, Cpd. No. 212)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc([nH]c3C(C)C)C(=O)NC3CCN(CC3)C3CCOCC3)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,;2.54,3.59,;4.08,3.59,;4.55,2.12,;6.04,1.72,;6.44,.24,;7.13,2.81,;1.63,4.83,;.1,4.67,;2.26,6.24,;1.35,7.49,;1.98,8.89,;1.07,10.14,;-.46,9.98,;-1.09,8.57,;-.18,7.33,;-1.36,11.22,;-.74,12.63,;-1.64,13.88,;-3.17,13.72,;-3.8,12.31,;-2.9,11.06,;2.46,-1.17,)| Show InChI InChI=1S/C35H43N7O4/c1-18(2)32-26(16-28(39-32)35(43)38-22-7-11-42(12-8-22)23-9-13-45-14-10-23)33-31-24-17-29(44-6)25(30-19(3)41-46-20(30)4)15-27(24)40-34(31)37-21(5)36-33/h15-18,22-23,39H,7-14H2,1-6H3,(H,38,43)(H,36,37,40) | PDB
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| 1 | -51.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50459819
(CHEMBL4228445)Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1 |(34.96,-28.14,;33.49,-28.62,;32.34,-27.6,;32.49,-26.07,;31.08,-25.45,;30.06,-26.6,;30.85,-27.93,;30.23,-29.34,;31.14,-30.58,;32.66,-30.41,;33.58,-31.65,;32.96,-33.05,;31.44,-33.22,;30.55,-34.48,;29.08,-34.01,;27.74,-34.79,;26.4,-34.02,;25.07,-34.79,;24.91,-36.32,;26.05,-37.35,;23.4,-36.64,;22.63,-35.31,;23.67,-34.16,;23.35,-32.66,;26.4,-32.47,;25.07,-31.7,;25.07,-30.16,;27.73,-31.7,;29.07,-32.47,;30.53,-31.98,;35.11,-31.48,;35.73,-30.07,;36.02,-32.72,;35.4,-34.13,;30.74,-23.95,;31.21,-22.48,;29.7,-22.81,)| Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31) | PDB
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University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) (unknown origin) expressed in... |
J Med Chem 61: 462-481 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01816
BindingDB Entry DOI: 10.7270/Q2CV4MD0 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50453800
(CHEMBL4209113)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4ccccc34)c21 |(11.42,-5.24,;10.08,-4.48,;8.75,-5.25,;8.75,-6.79,;7.42,-7.56,;6.1,-6.79,;6.09,-5.26,;7.41,-4.49,;7.4,-2.94,;6.15,-2.04,;4.68,-2.52,;6.62,-.57,;8.16,-.56,;8.65,-2.02,;10.12,-2.49,;4.96,-7.82,;5.59,-9.21,;4.96,-10.61,;5.86,-11.84,;7.38,-11.68,;8,-10.29,;9.54,-10.12,;10.3,-8.78,;11.81,-9.1,;11.98,-10.63,;13.22,-11.53,;13.07,-13.06,;11.66,-13.69,;10.41,-12.79,;10.57,-11.26,;7.1,-9.06,)| Show InChI InChI=1S/C24H19N5O2/c1-12-21(13(2)31-29-12)16-8-19-15(9-20(16)30-3)22-23(26-11-27-24(22)28-19)17-10-25-18-7-5-4-6-14(17)18/h4-11,25H,1-3H3,(H,26,27,28) | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3 [326-398]
(Homo sapiens (Human)) | BDBM179638
(US9675697, Cpd. No. 319)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(cc(c3)C(C)(C)C)C(=O)NC3CCN(C)CC3)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,;3.54,1.26,;4.79,2.17,;4.63,3.7,;3.22,4.33,;1.97,3.42,;2.14,1.89,;.57,4.05,;-.97,4.08,;.9,5.55,;.23,2.54,;5.87,4.6,;5.71,6.14,;7.28,3.98,;8.53,4.88,;9.93,4.26,;11.18,5.16,;11.02,6.69,;12.26,7.6,;9.61,7.32,;8.37,6.41,;2.46,-1.17,)| Show InChI InChI=1S/C34H40N6O3/c1-18-29(19(2)43-39-18)26-16-27-25(17-28(26)42-8)30-31(35-20(3)36-32(30)38-27)21-13-22(15-23(14-21)34(4,5)6)33(41)37-24-9-11-40(7)12-10-24/h13-17,24H,9-12H2,1-8H3,(H,37,41)(H,35,36,38) | PDB
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THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
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 3 [326-398]
(Homo sapiens (Human)) | BDBM179493
(US9675697, Cpd. No. 211)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc([nH]c3C(C)C)C(=O)NC3CCN(C)CC3)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,;2.54,3.59,;4.08,3.59,;4.55,2.12,;6.04,1.72,;6.44,.24,;7.13,2.81,;1.63,4.83,;.1,4.67,;2.26,6.24,;1.35,7.49,;1.98,8.89,;1.07,10.14,;-.46,9.98,;-1.36,11.22,;-1.09,8.57,;-.18,7.33,;2.46,-1.17,)| Show InChI InChI=1S/C31H37N7O3/c1-15(2)28-22(13-24(35-28)31(39)34-19-8-10-38(6)11-9-19)29-27-20-14-25(40-7)21(26-16(3)37-41-17(26)4)12-23(20)36-30(27)33-18(5)32-29/h12-15,19,35H,8-11H2,1-7H3,(H,34,39)(H,32,33,36) | PDB
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THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3 [326-398]
(Homo sapiens (Human)) | BDBM179492
(US9675697, Cpd. No. 207)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C)CC4)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,;3.54,1.26,;2.14,1.89,;1.97,3.42,;3.22,4.33,;3.06,5.86,;4.31,6.76,;1.65,6.48,;1.49,8.01,;.08,8.64,;-1.16,7.74,;-2.57,8.36,;-1,6.2,;.41,5.58,;4.63,3.7,;5.87,4.6,;7.28,3.98,;7.44,2.45,;6.2,1.54,;4.79,2.17,;2.46,-1.17,)| Show InChI InChI=1S/C33H32N6O3/c1-18-29(19(2)42-37-18)26-16-27-25(17-28(26)41-5)30-31(34-20(3)35-32(30)36-27)23-10-11-24(22-9-7-6-8-21(22)23)33(40)39-14-12-38(4)13-15-39/h6-11,16-17H,12-15H2,1-5H3,(H,34,35,36) | PDB
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THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3 [326-398]
(Homo sapiens (Human)) | BDBM179491
(US9675697, Cpd. No. 197)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(CC4)C4COC4)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,;3.54,1.26,;2.14,1.89,;1.97,3.42,;3.22,4.33,;3.06,5.86,;4.31,6.76,;1.65,6.48,;1.49,8.01,;2.74,8.92,;2.58,10.45,;1.17,11.08,;-.08,10.17,;.09,8.64,;1.01,12.61,;-.24,13.51,;.64,14.83,;1.91,13.86,;4.63,3.7,;5.87,4.6,;7.28,3.98,;7.44,2.45,;6.2,1.54,;4.79,2.17,;2.46,-1.17,)| Show InChI InChI=1S/C36H36N6O4/c1-19-32(20(2)46-41-19)29-15-30-28(16-31(29)44-4)33-34(37-21(3)38-35(33)40-30)26-9-10-27(25-8-6-5-7-24(25)26)36(43)39-22-11-13-42(14-12-22)23-17-45-18-23/h5-10,15-16,22-23H,11-14,17-18H2,1-4H3,(H,39,43)(H,37,38,40) | PDB
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THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
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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University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 3 [326-398]
(Homo sapiens (Human)) | BDBM179490
(US9675697, Cpd. No. 196)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C)CC4)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,;3.54,1.26,;2.14,1.89,;1.97,3.42,;3.22,4.33,;3.06,5.86,;4.31,6.76,;1.65,6.48,;1.49,8.01,;2.74,8.92,;2.58,10.45,;1.17,11.08,;1.01,12.61,;-.08,10.17,;.09,8.64,;4.63,3.7,;5.87,4.6,;7.28,3.98,;7.44,2.45,;6.2,1.54,;4.79,2.17,;2.46,-1.17,)| Show InChI InChI=1S/C34H34N6O3/c1-18-30(19(2)43-39-18)27-16-28-26(17-29(27)42-5)31-32(35-20(3)36-33(31)38-28)24-10-11-25(23-9-7-6-8-22(23)24)34(41)37-21-12-14-40(4)15-13-21/h6-11,16-17,21H,12-15H2,1-5H3,(H,37,41)(H,35,36,38) | PDB
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THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50453808
(CHEMBL4203276)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C)nc4ccccc34)c21 |(71.25,-7.6,;69.9,-6.84,;68.57,-7.61,;68.57,-9.15,;67.24,-9.92,;65.91,-9.15,;65.9,-7.62,;67.22,-6.85,;67.22,-5.29,;65.96,-4.39,;64.49,-4.88,;66.43,-2.92,;67.98,-2.91,;68.46,-4.38,;69.94,-4.85,;64.77,-10.18,;65.4,-11.58,;64.77,-12.98,;65.67,-14.21,;65.04,-15.63,;67.2,-14.05,;67.81,-12.65,;69.35,-12.49,;69.97,-11.08,;71.5,-10.91,;72.12,-9.49,;72.42,-12.16,;71.8,-13.58,;72.7,-14.81,;72.08,-16.21,;70.54,-16.38,;69.64,-15.13,;70.27,-13.73,;66.92,-11.43,)| Show InChI InChI=1S/C27H23N5O2/c1-13-10-18(17-8-6-7-9-21(17)28-13)26-25-19-12-23(33-5)20(24-14(2)32-34-15(24)3)11-22(19)31-27(25)30-16(4)29-26/h6-12H,1-5H3,(H,29,30,31) | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2
(Homo sapiens (Human)) | BDBM50520653
(CHEMBL4555209)Show SMILES Cc1nnc2COCc3c(Cc4ccccc4)c(sc3-n12)C#Cc1cnn(C)c1 Show InChI InChI=1S/C22H19N5OS/c1-15-24-25-21-14-28-13-19-18(10-16-6-4-3-5-7-16)20(29-22(19)27(15)21)9-8-17-11-23-26(2)12-17/h3-7,11-12H,10,13-14H2,1-2H3 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human BRD2 BD1 (72 to 205 residues) by fluorescence polarization assay |
J Med Chem 61: 6685-6704 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00506
BindingDB Entry DOI: 10.7270/Q27S7S54 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2 [364-436]
(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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THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
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)) | BDBM50520669
(CHEMBL4544682)Show SMILES Cc1nnc2COCc3c(Cc4ccccc4)c(sc3-n12)C#Cc1cccnc1 Show InChI InChI=1S/C23H18N4OS/c1-16-25-26-22-15-28-14-20-19(12-17-6-3-2-4-7-17)21(29-23(20)27(16)22)10-9-18-8-5-11-24-13-18/h2-8,11,13H,12,14-15H2,1H3 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay |
J Med Chem 61: 6685-6704 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00506
BindingDB Entry DOI: 10.7270/Q27S7S54 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2 [91-163]
(Homo sapiens (Human)) | BDBM179638
(US9675697, Cpd. No. 319)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(cc(c3)C(C)(C)C)C(=O)NC3CCN(C)CC3)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,;3.54,1.26,;4.79,2.17,;4.63,3.7,;3.22,4.33,;1.97,3.42,;2.14,1.89,;.57,4.05,;-.97,4.08,;.9,5.55,;.23,2.54,;5.87,4.6,;5.71,6.14,;7.28,3.98,;8.53,4.88,;9.93,4.26,;11.18,5.16,;11.02,6.69,;12.26,7.6,;9.61,7.32,;8.37,6.41,;2.46,-1.17,)| Show InChI InChI=1S/C34H40N6O3/c1-18-29(19(2)43-39-18)26-16-27-25(17-28(26)42-8)30-31(35-20(3)36-32(30)38-27)21-13-22(15-23(14-21)34(4,5)6)33(41)37-24-9-11-40(7)12-10-24/h13-17,24H,9-12H2,1-8H3,(H,37,41)(H,35,36,38) | PDB
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THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3 [326-398]
(Homo sapiens (Human)) | BDBM179627
(US9675697, Cpd. No. 213)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc([nH]c3C(C)C)C(=O)NC3CCN(CC3)C3COC3)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,;2.54,3.59,;4.08,3.59,;4.55,2.12,;6.04,1.72,;6.44,.24,;7.13,2.81,;1.63,4.83,;.1,4.67,;2.26,6.24,;1.35,7.49,;1.98,8.89,;1.07,10.14,;-.46,9.98,;-1.09,8.57,;-.18,7.33,;-1.36,11.22,;-2.87,11.54,;-2.63,13.15,;-1.13,12.65,;2.46,-1.17,)| Show InChI InChI=1S/C33H39N7O4/c1-16(2)30-24(12-26(37-30)33(41)36-20-7-9-40(10-8-20)21-14-43-15-21)31-29-22-13-27(42-6)23(28-17(3)39-44-18(28)4)11-25(22)38-32(29)35-19(5)34-31/h11-13,16,20-21,37H,7-10,14-15H2,1-6H3,(H,36,41)(H,34,35,38) | PDB
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THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3 [326-398]
(Homo sapiens (Human)) | BDBM179639
(US9675697, Cpd. No. 322)Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(cc(c3)C(C)(C)C)C(=O)NC3CCN(CC3)C3COC3)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,;3.54,1.26,;4.79,2.17,;4.63,3.7,;3.22,4.33,;1.97,3.42,;2.14,1.89,;.57,4.05,;-.97,4.08,;.9,5.55,;.23,2.54,;5.87,4.6,;5.71,6.14,;7.28,3.98,;8.53,4.88,;9.93,4.26,;11.18,5.16,;11.02,6.69,;9.61,7.32,;8.37,6.41,;12.26,7.6,;12.44,8.85,;14,8.72,;13.62,7.1,;2.46,-1.17,)| Show InChI InChI=1S/C36H42N6O4/c1-19-31(20(2)46-41-19)28-15-29-27(16-30(28)44-7)32-33(37-21(3)38-34(32)40-29)22-12-23(14-24(13-22)36(4,5)6)35(43)39-25-8-10-42(11-9-25)26-17-45-18-26/h12-16,25-26H,8-11,17-18H2,1-7H3,(H,39,43)(H,37,38,40) | PDB
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THE REGENTS OF THE UNIVERSITY OF MICHIGAN
US Patent
| Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter... |
US Patent US9675697 (2017)
BindingDB Entry DOI: 10.7270/Q2CC0XV6 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50520653
(CHEMBL4555209)Show SMILES Cc1nnc2COCc3c(Cc4ccccc4)c(sc3-n12)C#Cc1cnn(C)c1 Show InChI InChI=1S/C22H19N5OS/c1-15-24-25-21-14-28-13-19-18(10-16-6-4-3-5-7-16)20(29-22(19)27(15)21)9-8-17-11-23-26(2)12-17/h3-7,11-12H,10,13-14H2,1-2H3 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay |
J Med Chem 61: 6685-6704 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00506
BindingDB Entry DOI: 10.7270/Q27S7S54 |
More data for this
Ligand-Target Pair | |
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