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Compile Data Set for Download or QSAR

Found 2789 hits with Last Name = 'you' and Initial = 'q'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591249
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O
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0.0130n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM519706
PNG
(US11142525, Example 107)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CN)N2CCC[C@H]2C)C1=O |r|
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0.0400n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598490
PNG
(CHEMBL5202032)
Show SMILES CC(C)N1CCc2cc(Nc3cc4cc(c(F)cc4cn3)-c3cncc(N)c3C)nn2CC1=O
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0.0500n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM590938
PNG
(N-(8-amino-7-cyano-6-(4- methylpyridin-3-yl)isoqui...)
Show SMILES Cc1ccncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N
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0.209n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598504
PNG
(CHEMBL5183178)
Show SMILES Cc1c(CC#N)ccnc1-c1cccc(c1F)-c1cnc2NCC3(CC[C@](C)(C3)C(N)=O)c2c1Cl |r|
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0.390n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM590935
PNG
(N-(8-amino-6-(4-methylpyridin-3- yl)isoquinolin-3-...)
Show SMILES Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1
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0.391n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM503741
PNG
(N-(8-amino-6-(4-methylpyridin-3-yl)-2,7- naphthyri...)
Show SMILES Cc1ccncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)n1
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0.680n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598501
PNG
(CHEMBL5177877)
Show SMILES CCc1c(Cl)[nH]c2nc(C(=O)N(C)C)c(N)cc12
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0.900n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598505
PNG
(CHEMBL5187417)
Show SMILES Cc1c(CC#N)ccnc1-c1cc(N)cc(c1)-c1cnc2NC[C@@]3(CC[C@@](C)(C3)C#N)c2c1Cl |r|
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0.900n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM333146
PNG
(Compound I | US10196404, Example 1 | US10196404, E...)
Show SMILES Cc1c-2c(CSCc3cc(CSc4cc(OCCCc5c(C(O)=O)n(C)c6c-2c(Cl)ccc56)c2ccccc2c4)n(C)n3)nn1C
Show InChI InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
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<1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM200723
PNG
(US9233086, 10L)
Show SMILES CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC1(CCCC1)C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C35H49F2N7O4/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H4,38,39,40)/t27-/m0/s1
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<1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of MLL1 binding to N-terminal His-tagged WRD5 23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli Roset...


Bioorg Med Chem 26: 356-365 (2018)


Article DOI: 10.1016/j.bmc.2017.11.045
BindingDB Entry DOI: 10.7270/Q2SQ92ZS
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM200722
PNG
(US9233086, 10K)
Show SMILES CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC1(CCCC1)C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C35H49Cl2N7O4/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H4,38,39,40)/t27-/m0/s1
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<1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of MLL1 binding to N-terminal His-tagged WRD5 23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli Roset...


Bioorg Med Chem 26: 356-365 (2018)


Article DOI: 10.1016/j.bmc.2017.11.045
BindingDB Entry DOI: 10.7270/Q2SQ92ZS
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM200712
PNG
(US9233086, 10A)
Show SMILES CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC1(CCCC1)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C35H51N7O4/c1-5-34(6-2,41-29(43)24(3)4)31(45)39-27(20-15-23-38-33(36)37)30(44)42-35(21-13-14-22-35)32(46)40-28(25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-12,16-19,24,27-28H,5-6,13-15,20-23H2,1-4H3,(H,39,45)(H,40,46)(H,41,43)(H,42,44)(H4,36,37,38)/t27-/m0/s1
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<1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of MLL1 binding to N-terminal His-tagged WRD5 23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli Roset...


Bioorg Med Chem 26: 356-365 (2018)


Article DOI: 10.1016/j.bmc.2017.11.045
BindingDB Entry DOI: 10.7270/Q2SQ92ZS
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50519614
PNG
(CHEMBL4439276)
Show SMILES CN1CCN(CCOc2ccc(-c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc5ccnn5CC(F)(F)F)C(O)=O)c34)-c3ccc(F)o3)c(C)c2Cl)CC1 |r,wD:21.21,(19.44,-4.89,;18.41,-6.03,;18.89,-7.5,;17.87,-8.64,;16.35,-8.32,;15.33,-9.47,;15.81,-10.94,;14.78,-12.09,;15.27,-13.55,;16.78,-13.86,;17.26,-15.32,;16.23,-16.47,;16.71,-17.93,;15.81,-19.18,;16.72,-20.42,;18.18,-19.94,;19.51,-20.71,;20.85,-19.94,;20.85,-18.39,;19.51,-17.62,;19.51,-16.08,;20.84,-15.31,;20.83,-13.77,;22.16,-13,;23.49,-13.77,;24.82,-12.99,;24.82,-11.45,;23.47,-10.69,;22.15,-11.46,;20.81,-10.71,;20.79,-9.17,;22.12,-8.38,;23.53,-9,;24.55,-7.84,;23.76,-6.51,;22.26,-6.85,;21.1,-5.83,;21.09,-4.29,;22.42,-3.51,;19.76,-3.52,;21.09,-2.75,;22.17,-16.08,;23.5,-15.3,;22.18,-17.62,;18.17,-18.4,;14.27,-19.19,;13.36,-17.95,;11.89,-18.43,;11.9,-19.97,;10.66,-20.88,;13.37,-20.44,;14.73,-16.16,;13.7,-17.31,;14.24,-14.71,;12.73,-14.4,;15.87,-6.87,;16.9,-5.72,)|
Show InChI InChI=1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1
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<1.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to C-terminal MBP-fused human MCL1 (173 to 321 residues) expressed in Escherichia coli BL21(DE3)pLysS incubated for 2 hrs by fluores...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM519648
PNG
(US11142525, Example 49)
Show SMILES CNCc1nc(cc2C(=O)N(Cc12)c1cccc(n1)N1[C@@H](C)COC1=O)C1(C)CC1 |r|
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1.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598500
PNG
(CHEMBL5196939)
Show SMILES Cc1ccncc1-c1cc(N)c2nnc(NC(=O)C3CC3)cc2c1
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1.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50300041
PNG
(7-(3-(dimethylamino)propoxy)-6-methoxy-2-(4-methyl...)
Show SMILES COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N1CCCN(C)CC1
Show InChI InChI=1S/C26H43N7O2/c1-30(2)10-7-17-35-24-19-22-21(18-23(24)34-5)25(27-20-8-13-32(4)14-9-20)29-26(28-22)33-12-6-11-31(3)15-16-33/h18-20H,6-17H2,1-5H3,(H,27,28,29)
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2.60n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin) using histone H3 (1 to 25 residues) as substrate preincubated for 2 mins followed by substrate addition measured f...


Bioorg Med Chem 24: 6102-6108 (2016)


Article DOI: 10.1016/j.bmc.2016.09.071
BindingDB Entry DOI: 10.7270/Q29C70D7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50353128
PNG
(CHEMBL1231795)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
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3.70n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of G9a (unknown origin) by Morrison plot analysis in presence of histone H3 (1 to 25 residues)


Bioorg Med Chem 24: 6102-6108 (2016)


Article DOI: 10.1016/j.bmc.2016.09.071
BindingDB Entry DOI: 10.7270/Q29C70D7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078163
PNG
(CHEMBL3417704)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.36,-17.76,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55)
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6n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598502
PNG
(CHEMBL5201995)
Show SMILES CCc1c(C)[nH]c2nc(C(=O)N(C)C)c(N)cc12
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15n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576654
PNG
(CHEMBL4845828)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(O)cc1
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18n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576622
PNG
(CHEMBL4850731)
Show SMILES CC(=O)c1ccc(cc1)S(=O)(=O)c1c(C)c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C
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20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM590941
PNG
(N-(8-amino-7-cyanoisoquinolin-3- yl)cyclopropaneca...)
Show SMILES Nc1c(ccc2cc(NC(=O)C3CC3)ncc12)C#N
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20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM126083
PNG
(US8779142, 102)
Show SMILES CCc1cc(ccc1-n1nc(C(C)C)c2c(ccnc12)-n1cnc(c1)-c1cnn(C)c1)C(N)=O
Show InChI InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)
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21n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of FITC-geldanamycin binding to recombinant human HSP90beta expressed in Escherichia coli preincubated for 2 hrs followed by Geldanamycin-...


J Med Chem 63: 1798-1822 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00940
BindingDB Entry DOI: 10.7270/Q23X8B3C
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50092312
PNG
(Birabresib | MK-8628 | OTX-015)
Show SMILES [H][C@@]1(CC(=O)Nc2ccc(O)cc2)N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
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27n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114423
BindingDB Entry DOI: 10.7270/Q2S46WZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM126083
PNG
(US8779142, 102)
Show SMILES CCc1cc(ccc1-n1nc(C(C)C)c2c(ccnc12)-n1cnc(c1)-c1cnn(C)c1)C(N)=O
Show InChI InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)
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35n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of FITC-geldanamycin binding to recombinant human HSP90alpha expressed in Escherichia coli preincubated for 2 hrs followed by Geldanamycin...


J Med Chem 63: 1798-1822 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00940
BindingDB Entry DOI: 10.7270/Q23X8B3C
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576653
PNG
(CHEMBL4848900)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(Br)cc1
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40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576650
PNG
(CHEMBL4865403)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1cccc(Br)c1
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60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576652
PNG
(CHEMBL4872248)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1c(C)c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C
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70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576655
PNG
(CHEMBL4848433)
Show SMILES CCc1ccc(cc1)S(=O)(=O)c1c(C)c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C
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70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50591847
PNG
(CHEMBL5194033)
Show SMILES COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1 |c:14|
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77n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114423
BindingDB Entry DOI: 10.7270/Q2S46WZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))
BDBM50454123
PNG
(CHEMBL4216333)
Show SMILES NCC(CCN1CCC(=CC1)c1ccc(Cl)cc1)(C1CCCC1)c1ccccc1 |c:8|
Show InChI InChI=1S/C26H33ClN2/c27-25-12-10-21(11-13-25)22-14-17-29(18-15-22)19-16-26(20-28,24-8-4-5-9-24)23-6-2-1-3-7-23/h1-3,6-7,10-14,24H,4-5,8-9,15-20,28H2
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80n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-MBM1 from full length human menin measured after 2 hrs by fluorescence polarization assay


Bioorg Med Chem 26: 356-365 (2018)


Article DOI: 10.1016/j.bmc.2017.11.045
BindingDB Entry DOI: 10.7270/Q2SQ92ZS
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576639
PNG
(CHEMBL4866213)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1cccs1
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80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576631
PNG
(CHEMBL4849603)
Show SMILES CCc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(C)cc1
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120n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576659
PNG
(CHEMBL4862358)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(cc1)-c1ccccc1
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130n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576658
PNG
(CHEMBL4868509)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)c1c(C)c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C
PDB
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140n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576647
PNG
(CHEMBL4851153)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccccc1O
PDB
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150n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576651
PNG
(CHEMBL4860413)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1cccc(O)c1
PDB
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150n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576656
PNG
(CHEMBL4868575)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)c1c(C)c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C
PDB
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170n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576628
PNG
(CHEMBL4872240)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(C)cc1
PDB
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170n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576663
PNG
(CHEMBL4849319)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(Cl)cc1
PDB
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180n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576643
PNG
(CHEMBL4856732)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccccc1
PDB
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190n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576649
PNG
(CHEMBL4873637)
Show SMILES COc1cccc(c1)S(=O)(=O)c1c(C)c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C
PDB
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200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576661
PNG
(CHEMBL4873329)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
PDB
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200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576634
PNG
(CHEMBL4853919)
Show SMILES CC(C)Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(C)cc1
PDB
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240n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576662
PNG
(CHEMBL4878600)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(F)cc1
PDB
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PubMed
260n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576657
PNG
(CHEMBL4848776)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(cc1)C(C)(C)C
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
340n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576666
PNG
(CHEMBL4872295)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(N)cc1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
340n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576640
PNG
(CHEMBL4846014)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1cccc2ccccc12
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
360n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50576660
PNG
(CHEMBL4849994)
Show SMILES Cc1c(C(O)=O)n(CCCOc2cc(C)c(Cl)c(C)c2)c(C)c1S(=O)(=O)c1ccc(cc1)C(=O)c1ccccc1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
380n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00682
BindingDB Entry DOI: 10.7270/Q2MC93VV
More data for this
Ligand-Target Pair
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