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Compile Data Set for Download or QSAR

Found 461 hits with Last Name = 'guo' and Initial = 'xk'   
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
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
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))		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 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)
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
WD repeat-containing protein 5


(Homo sapiens (Human))		BDBM50164787
PNG
(CHEMBL3798088)
Show SMILES CC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c1ccccc1)NC(=O)C(C)C |r|
Show InChI InChI=1S/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/t20-,21-,22+,29+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of fluorescence-labeled Ac-ARA peptide binding to WDR5 (unknown origin) by fluorescence polarization assay

Eur J Med Chem 124: 480-489 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.036
BindingDB Entry DOI: 10.7270/Q2251M6G
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50454121
PNG
(CHEMBL4211366)
Show SMILES [H][C@@]12CN(CC(O)CCCc3ccccc3)C[C@@]([H])(C1)n1c(C2)cccc1=O |THB:26:20:2.3.16:19,4:3:19:20.21.22|
Show InChI InChI=1S/C22H28N2O2/c25-21(10-4-8-17-6-2-1-3-7-17)16-23-14-18-12-19-9-5-11-22(26)24(19)20(13-18)15-23/h1-3,5-7,9,11,18,20-21,25H,4,8,10,12-16H2/t18-,20+,21?/m0/s1
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-MBM1 from menin (unknown origin) measured after 1 hr 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
WD repeat-containing protein 5


(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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n/an/a 1.70n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay

Eur J Med Chem 124: 480-489 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.036
BindingDB Entry DOI: 10.7270/Q2251M6G
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(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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n/an/a 2.40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 5-FAM-WIN peptide binding to N-terminal His-tagged WDR5 (24 to 334 residues) (unknown origin) expressed in Rosetta2-(DE3) pL...

Bioorg Med Chem 24: 6109-6118 (2016)


Article DOI: 10.1016/j.bmc.2016.09.073
BindingDB Entry DOI: 10.7270/Q2F47R4K
More data for this
Ligand-Target Pair
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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n/an/a 2.40n/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
WD repeat-containing protein 5


(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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n/an/a 2.40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of fluorescence-labeled Ac-ARA peptide binding to WDR5 (unknown origin) by fluorescence polarization assay

Eur J Med Chem 124: 480-489 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.036
BindingDB Entry DOI: 10.7270/Q2251M6G
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM25933
PNG
(N-(2-aminoethyl)-12-methyl-4-(1H-pyrrol-2-yl)-3-th...)
Show SMILES Cc1cnc2c(NCCN)nc3cc(sc3n12)-c1ccc[nH]1
Show InChI InChI=1S/C15H16N6S/c1-9-8-19-14-13(18-6-4-16)20-11-7-12(10-3-2-5-17-10)22-15(11)21(9)14/h2-3,5,7-8,17H,4,6,16H2,1H3,(H,18,20)
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n/an/a 2.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))		BDBM50442103
PNG
(CHEMBL2441082)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(F)(F)CC1
Show InChI InChI=1S/C29H44F2N6O2/c1-21(2)36-14-7-22(8-15-36)32-27-23-19-25(38-3)26(39-18-6-13-35-11-4-5-12-35)20-24(23)33-28(34-27)37-16-9-29(30,31)10-17-37/h19-22H,4-18H2,1-3H3,(H,32,33,34)
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n/an/a<2.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin)

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
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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n/an/a 2.90n/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
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50149846
PNG
(2''-Amino-6''-(2-cyclopropylmethoxy-6-hydroxy-phen...)
Show SMILES Nc1nc(cc(C2CCCNC2)c1C#N)-c1c(O)cccc1OCC1CC1
Show InChI InChI=1S/C21H24N4O2/c22-10-16-15(14-3-2-8-24-11-14)9-17(25-21(16)23)20-18(26)4-1-5-19(20)27-12-13-6-7-13/h1,4-5,9,13-14,24,26H,2-3,6-8,11-12H2,(H2,23,25)
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n/an/a 3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM25960
PNG
(amino-N-({3-[12-methyl-8-(methylamino)-3-thia-1,7,...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CNS(N)(=O)=O)c1
Show InChI InChI=1S/C17H18N6O2S2/c1-10-8-20-16-15(19-2)22-13-7-14(26-17(13)23(10)16)12-5-3-4-11(6-12)9-21-27(18,24)25/h3-8,21H,9H2,1-2H3,(H,19,22)(H2,18,24,25)
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n/an/a 3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))		BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1 |t:19|
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 3.30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin)

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)
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50149839
PNG
(2''-Amino-6''-(2-cyclobutylmethoxy-6-hydroxy-pheny...)
Show SMILES Nc1nc(cc(C2CCCNC2)c1C#N)-c1c(O)cccc1OCC1CCC1
Show InChI InChI=1S/C22H26N4O2/c23-11-17-16(15-6-3-9-25-12-15)10-18(26-22(17)24)21-19(27)7-2-8-20(21)28-13-14-4-1-5-14/h2,7-8,10,14-15,25,27H,1,3-6,9,12-13H2,(H2,24,26)
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n/an/a 4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
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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n/an/a 4.5n/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
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM28569
PNG
(N-({3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-...)
Show SMILES CNc1nc2sc(nc2c2n(C)cnc12)-c1cccc(CNS(C)(=O)=O)c1
Show InChI InChI=1S/C17H18N6O2S2/c1-18-15-12-14(23(2)9-19-12)13-17(22-15)26-16(21-13)11-6-4-5-10(7-11)8-20-27(3,24)25/h4-7,9,20H,8H2,1-3H3,(H,18,22)
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n/an/a 5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50149832
PNG
(2''-Amino-6''-(2-hydroxy-6-propoxy-phenyl)-1,2,3,4...)
Show SMILES CCCOc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
Show InChI InChI=1S/C20H24N4O2/c1-2-9-26-18-7-3-6-17(25)19(18)16-10-14(13-5-4-8-23-12-13)15(11-21)20(22)24-16/h3,6-7,10,13,23,25H,2,4-5,8-9,12H2,1H3,(H2,22,24)
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n/an/a 5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50149833
PNG
(2''-Amino-6''-(2-hydroxy-6-isobutoxy-phenyl)-1,2,3...)
Show SMILES CC(C)COc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
Show InChI InChI=1S/C21H26N4O2/c1-13(2)12-27-19-7-3-6-18(26)20(19)17-9-15(14-5-4-8-24-11-14)16(10-22)21(23)25-17/h3,6-7,9,13-14,24,26H,4-5,8,11-12H2,1-2H3,(H2,23,25)
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n/an/a 5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM28545
PNG
(N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatr...)
Show SMILES CNc1nc2sc(nc2c2n(C)cnc12)-c1ccccc1
Show InChI InChI=1S/C15H13N5S/c1-16-13-10-12(20(2)8-17-10)11-15(19-13)21-14(18-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,19)
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n/an/a 6n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50149838
PNG
(2''-Amino-6''-(2-hydroxy-6-pentyloxy-phenyl)-1,2,3...)
Show SMILES CCCCCOc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
Show InChI InChI=1S/C22H28N4O2/c1-2-3-4-11-28-20-9-5-8-19(27)21(20)18-12-16(15-7-6-10-25-14-15)17(13-23)22(24)26-18/h5,8-9,12,15,25,27H,2-4,6-7,10-11,14H2,1H3,(H2,24,26)
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n/an/a 6n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50294680
PNG
(3-(1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5...)
Show SMILES CNc1nc2[nH]c(cc2c2n(C)cnc12)-c1cccc(c1)C#N
Show InChI InChI=1S/C17H14N6/c1-19-17-14-15(23(2)9-20-14)12-7-13(21-16(12)22-17)11-5-3-4-10(6-11)8-18/h3-7,9H,1-2H3,(H2,19,21,22)
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n/an/a 7.10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50294677
PNG
(7-(3-fluorophenyl)-N,1-dimethyl-1,6-dihydroimidazo...)
Show SMILES CNc1nc2[nH]c(cc2c2n(C)cnc12)-c1cccc(F)c1
Show InChI InChI=1S/C16H14FN5/c1-18-16-13-14(22(2)8-19-13)11-7-12(20-15(11)21-16)9-4-3-5-10(17)6-9/h3-8H,1-2H3,(H2,18,20,21)
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n/an/a 7.10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM25965
PNG
(amino-N-(2-{3-[12-methyl-8-(methylamino)-3-thia-1,...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCNS(N)(=O)=O)c1
Show InChI InChI=1S/C18H20N6O2S2/c1-11-10-21-17-16(20-2)23-14-9-15(27-18(14)24(11)17)13-5-3-4-12(8-13)6-7-22-28(19,25)26/h3-5,8-10,22H,6-7H2,1-2H3,(H,20,23)(H2,19,25,26)
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n/an/a 7.10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))		BDBM50208354
PNG
(CHEMBL3884329)
Show SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1cc(N)c(F)c(C)c1Cl)-c1ccc(NC(=O)CCCN)cc1
Show InChI InChI=1S/C29H34ClFN6O2/c1-18-27(30)22(17-23(33)28(18)31)29(39)35-24-16-20(7-10-25(24)37-14-12-36(2)13-15-37)19-5-8-21(9-6-19)34-26(38)4-3-11-32/h5-10,16-17H,3-4,11-15,32-33H2,1-2H3,(H,34,38)(H,35,39)
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n/an/a 7.60n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay

Eur J Med Chem 124: 480-489 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.036
BindingDB Entry DOI: 10.7270/Q2251M6G
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM25942
PNG
((3-{8-[(2-aminoethyl)amino]-12-methyl-3-thia-1,7,1...)
Show SMILES Cc1cnc2c(NCCN)nc3cc(sc3n12)-c1cccc(CO)c1
Show InChI InChI=1S/C18H19N5OS/c1-11-9-21-17-16(20-6-5-19)22-14-8-15(25-18(14)23(11)17)13-4-2-3-12(7-13)10-24/h2-4,7-9,24H,5-6,10,19H2,1H3,(H,20,22)
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n/an/a 7.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50353383
PNG
(CHEMBL1831200)
Show SMILES CNC1=Nc2cc(sc2N2C(C)C=NC12)-c1cccc(CC(N)=O)c1 |c:13,t:2|
Show InChI InChI=1S/C18H19N5OS/c1-10-9-21-17-16(20-2)22-13-8-14(25-18(13)23(10)17)12-5-3-4-11(6-12)7-15(19)24/h3-6,8-10,17H,7H2,1-2H3,(H2,19,24)(H,20,22)
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n/an/a 7.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50294679
PNG
(7-(3-methoxyphenyl)-N,1-dimethyl-1,6-dihydroimidaz...)
Show SMILES CNc1nc2[nH]c(cc2c2n(C)cnc12)-c1cccc(OC)c1
Show InChI InChI=1S/C17H17N5O/c1-18-17-14-15(22(2)9-19-14)12-8-13(20-16(12)21-17)10-5-4-6-11(7-10)23-3/h4-9H,1-3H3,(H2,18,20,21)
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n/an/a 7.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50418169
PNG
(CHEMBL1761516)
Show SMILES CCc1ccc(cc1)-c1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C14H15N3O2S/c1-2-8-3-5-9(6-4-8)11-7-10(12(15)18)13(20-11)17-14(16)19/h3-7H,2H2,1H3,(H2,15,18)(H3,16,17,19)
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n/an/a 7.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM25957
PNG
(4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CN)c1
Show InChI InChI=1S/C17H17N5S/c1-10-9-20-16-15(19-2)21-13-7-14(23-17(13)22(10)16)12-5-3-4-11(6-12)8-18/h3-7,9H,8,18H2,1-2H3,(H,19,21)
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n/an/a 8.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))		BDBM50208353
PNG
(CHEMBL3884726)
Show SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1cc(N)c(F)c(C)c1Cl)-c1ccc(NC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C31H36ClFN6O2/c1-19-28(32)24(18-25(34)29(19)33)31(41)37-26-17-22(5-8-27(26)39-15-13-38(2)14-16-39)20-3-6-23(7-4-20)36-30(40)21-9-11-35-12-10-21/h3-8,17-18,21,35H,9-16,34H2,1-2H3,(H,36,40)(H,37,41)
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n/an/a 8.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay

Eur J Med Chem 124: 480-489 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.036
BindingDB Entry DOI: 10.7270/Q2251M6G
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50432990
PNG
(CHEMBL2375673)
Show SMILES Nc1nc(cc(C2CCNCC2)c1C#C)-c1c(O)cccc1OCC1CC1
Show InChI InChI=1S/C22H25N3O2/c1-2-16-17(15-8-10-24-11-9-15)12-18(25-22(16)23)21-19(26)4-3-5-20(21)27-13-14-6-7-14/h1,3-5,12,14-15,24,26H,6-11,13H2,(H2,23,25)
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n/an/a 8.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50353356
PNG
(CHEMBL1831202)
Show SMILES CNC1=Nc2cc(sc2N2C(C)C=NC12)-c1cccc(CCC(O)=O)c1 |c:13,t:2|
Show InChI InChI=1S/C19H20N4O2S/c1-11-10-21-18-17(20-2)22-14-9-15(26-19(14)23(11)18)13-5-3-4-12(8-13)6-7-16(24)25/h3-5,8-11,18H,6-7H2,1-2H3,(H,20,22)(H,24,25)
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PubMed
n/an/a 9.10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50149843
PNG
(2''-Amino-6''-(2-benzyloxy-6-hydroxy-phenyl)-1,2,3...)
Show SMILES Nc1nc(cc(C2CCCNC2)c1C#N)-c1c(O)cccc1OCc1ccccc1
Show InChI InChI=1S/C24H24N4O2/c25-13-19-18(17-8-5-11-27-14-17)12-20(28-24(19)26)23-21(29)9-4-10-22(23)30-15-16-6-2-1-3-7-16/h1-4,6-7,9-10,12,17,27,29H,5,8,11,14-15H2,(H2,26,28)
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n/an/a 9.10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM28544
PNG
(N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetraazatri...)
Show SMILES CNc1nc2oc(nc2c2n(C)cnc12)-c1ccccc1
Show InChI InChI=1S/C15H13N5O/c1-16-13-10-12(20(2)8-17-10)11-15(19-13)21-14(18-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,19)
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n/an/a 11n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50138394
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C20H22N6O4S2/c21-31(27,28)17-7-3-16(4-8-17)24-20-23-10-9-19(25-20)15-1-5-18(6-2-15)32(29,30)26-13-11-22-12-14-26/h1-10,22H,11-14H2,(H2,21,27,28)(H,23,24,25)
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n/an/a 11n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM25924
PNG
(N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.0^{3...)
Show SMILES CNc1nc2cc3ccccc3cc2c2c(C)cnn12
Show InChI InChI=1S/C16H14N4/c1-10-9-18-20-15(10)13-7-11-5-3-4-6-12(11)8-14(13)19-16(20)17-2/h3-9H,1-2H3,(H,17,19)
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n/an/a 11n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50294681
PNG
(7-(3-(aminomethyl)phenyl)-N,1-dimethyl-1,6-dihydro...)
Show SMILES CNc1nc2[nH]c(cc2c2n(C)cnc12)-c1cccc(CN)c1
Show InChI InChI=1S/C17H18N6/c1-19-17-14-15(23(2)9-20-14)12-7-13(21-16(12)22-17)11-5-3-4-10(6-11)8-18/h3-7,9H,8,18H2,1-2H3,(H2,19,21,22)
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PubMed
n/an/a 11n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50294687
PNG
(3-methoxy-N-(3-(1-methyl-4-(methylamino)-1,6-dihyd...)
Show SMILES CNc1nc2[nH]c(cc2c2n(C)cnc12)-c1cccc(CNC(=O)CCOC)c1
Show InChI InChI=1S/C21H24N6O2/c1-22-21-18-19(27(2)12-24-18)15-10-16(25-20(15)26-21)14-6-4-5-13(9-14)11-23-17(28)7-8-29-3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,23,28)(H2,22,25,26)
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PubMed
n/an/a 12n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50149828
PNG
(2-Amino-6-(2-cyclobutylmethoxy-6-hydroxy-phenyl)-1...)
Show SMILES Nc1nc(cc(C2CCNCC2)c1C#N)-c1c(O)cccc1OCC1CCC1
Show InChI InChI=1S/C22H26N4O2/c23-12-17-16(15-7-9-25-10-8-15)11-18(26-22(17)24)21-19(27)5-2-6-20(21)28-13-14-3-1-4-14/h2,5-6,11,14-15,25,27H,1,3-4,7-10,13H2,(H2,24,26)
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n/an/a 12n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50375661
PNG
(CHEMBL404609)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C12H11N3O2S/c13-10(16)8-6-9(7-4-2-1-3-5-7)18-11(8)15-12(14)17/h1-6H,(H2,13,16)(H3,14,15,17)
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n/an/a 13n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM25973
PNG
(2-amino-3-{3-[12-methyl-8-(methylamino)-3-thia-1,7...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CC(N)C(O)=O)c1
Show InChI InChI=1S/C19H19N5O2S/c1-10-9-22-17-16(21-2)23-14-8-15(27-18(14)24(10)17)12-5-3-4-11(6-12)7-13(20)19(25)26/h3-6,8-9,13H,7,20H2,1-2H3,(H,21,23)(H,25,26)
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n/an/a 13n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM25966
PNG
(2-[(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCNCC(N)=O)c1
Show InChI InChI=1S/C20H22N6OS/c1-12-10-24-19-18(22-2)25-15-9-16(28-20(15)26(12)19)14-5-3-4-13(8-14)6-7-23-11-17(21)27/h3-5,8-10,23H,6-7,11H2,1-2H3,(H2,21,27)(H,22,25)
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n/an/a 13n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50418165
PNG
(CHEMBL1761512)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H27N3O3S/c1-2-12-30(28,29)26-10-8-17(9-11-26)21-15-25-22-19(21)13-18(14-20(22)23(24)27)16-6-4-3-5-7-16/h3-7,13-15,17,25H,2,8-12H2,1H3,(H2,24,27)
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n/an/a 13n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50109368
PNG
(CHEMBL3601212)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12
Show InChI InChI=1S/C30H28N4O10S2/c1-19(35)31-21-7-11-23(12-8-21)45(41,42)33(17-29(37)38)27-15-16-28(26-6-4-3-5-25(26)27)34(18-30(39)40)46(43,44)24-13-9-22(10-14-24)32-20(2)36/h3-16H,17-18H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
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n/an/a 14n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...

J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50149831
PNG
(2''-Amino-6''-(2-heptyloxy-6-hydroxy-phenyl)-1,2,3...)
Show SMILES CCCCCCCOc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
Show InChI InChI=1S/C24H32N4O2/c1-2-3-4-5-6-13-30-22-11-7-10-21(29)23(22)20-14-18(17-9-8-12-27-16-17)19(15-25)24(26)28-20/h7,10-11,14,17,27,29H,2-6,8-9,12-13,16H2,1H3,(H2,26,28)
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n/an/a 14n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate

Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
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