Found 466 hits Enz. Inhib. hit(s) with Target = 'Lysine-specific demethylase 4A' AND taxid = 9606 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 |
|---|
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513345
(CHEMBL4438830)Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35) | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM4A (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513361
(CHEMBL4567766)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2cccc(c2)-c2cccnc2)cn1 Show InChI InChI=1S/C28H27N7O/c36-28-25-6-11-30-27(26(25)31-19-32-28)35-18-20(16-33-35)7-12-34-13-8-21(9-14-34)22-3-1-4-23(15-22)24-5-2-10-29-17-24/h1-6,10-11,15-19,21H,7-9,12-14H2,(H,31,32,36) | PDB
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| Article
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM4A (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50151923
(CHEMBL3774537)Show SMILES Clc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C23H23ClN6O/c24-19-3-1-2-18(12-19)17-6-10-29(11-7-17)9-5-16-13-28-30(14-16)22-21-20(4-8-25-22)23(31)27-15-26-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,26,27,31) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM4A (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513343
(CHEMBL4449500)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC3(CCc4ccccc34)CC2)cn1 Show InChI InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00680
BindingDB Entry DOI: 10.7270/Q2W95F76 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513344
(CHEMBL4447515)Show SMILES Fc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C23H23FN6O/c24-19-3-1-2-18(12-19)17-6-10-29(11-7-17)9-5-16-13-28-30(14-16)22-21-20(4-8-25-22)23(31)27-15-26-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,26,27,31) | PDB
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| PC cid
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| Article
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM4A (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513348
(CHEMBL4585876)Show SMILES CN(C)CCc1ccc(cc1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)13-8-20-3-5-22(6-4-20)23-10-15-33(16-11-23)14-9-21-17-31-34(18-21)26-25-24(7-12-28-26)27(35)30-19-29-25/h3-7,12,17-19,23H,8-11,13-16H2,1-2H3,(H,29,30,35) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM4A (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513343
(CHEMBL4449500)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC3(CCc4ccccc34)CC2)cn1 Show InChI InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM4A (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513360
(CHEMBL4573390)Show SMILES CC1(CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1)c1cccc(Cl)c1 Show InChI InChI=1S/C24H25ClN6O/c1-24(18-3-2-4-19(25)13-18)7-11-30(12-8-24)10-6-17-14-29-31(15-17)22-21-20(5-9-26-22)23(32)28-16-27-21/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,27,28,32) | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM4A (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513346
(CHEMBL4525269)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(cn1)C1CCN(CC2CCC2)CC1 Show InChI InChI=1S/C20H24N6O/c27-20-17-4-7-21-19(18(17)22-13-23-20)26-12-16(10-24-26)15-5-8-25(9-6-15)11-14-2-1-3-14/h4,7,10,12-15H,1-3,5-6,8-9,11H2,(H,22,23,27) | PDB
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| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to KDM4A (unknown origin) |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50158852
(CHEMBL3785340)Show SMILES [I-].CCCCCC[n+]1ccc(\C=C\c2ccc(cc2)N(C)C)cc1 Show InChI InChI=1S/C21H29N2.HI/c1-4-5-6-7-16-23-17-14-20(15-18-23)9-8-19-10-12-21(13-11-19)22(2)3;/h8-15,17-18H,4-7,16H2,1-3H3;1H/q+1;/p-1 | PDB
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| 420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta... |
J Med Chem 59: 1308-29 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50598657
(CHEMBL600353 | GNF-Pf-1339) | PDB
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| 420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00680
BindingDB Entry DOI: 10.7270/Q2W95F76 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50158853
(CHEMBL3786188)Show SMILES Cc1ccc(cc1)N1N=C(SC11SCC(=O)N1c1ccccc1)C(=O)c1ccccc1 |c:9| Show InChI InChI=1S/C24H19N3O2S2/c1-17-12-14-20(15-13-17)27-24(26(21(28)16-30-24)19-10-6-3-7-11-19)31-23(25-27)22(29)18-8-4-2-5-9-18/h2-15H,16H2,1H3 | PDB
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| 420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00680
BindingDB Entry DOI: 10.7270/Q2W95F76 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50158851
(CHEMBL3786265)Show SMILES [I-].CN(C)c1ccc(\C=C\c2cc[n+](Cc3ccc(F)cc3)cc2)cc1 Show InChI InChI=1S/C22H22FN2.HI/c1-24(2)22-11-7-18(8-12-22)3-4-19-13-15-25(16-14-19)17-20-5-9-21(23)10-6-20;/h3-16H,17H2,1-2H3;1H/q+1;/p-1 | PDB
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| 420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00680
BindingDB Entry DOI: 10.7270/Q2W95F76 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50158851
(CHEMBL3786265)Show SMILES [I-].CN(C)c1ccc(\C=C\c2cc[n+](Cc3ccc(F)cc3)cc2)cc1 Show InChI InChI=1S/C22H22FN2.HI/c1-24(2)22-11-7-18(8-12-22)3-4-19-13-15-25(16-14-19)17-20-5-9-21(23)10-6-20;/h3-16H,17H2,1-2H3;1H/q+1;/p-1 | PDB
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| 520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta... |
J Med Chem 59: 1308-29 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50158850
(CHEMBL3785434)Show InChI InChI=1S/C3H6N6O/c4-5-3(10)1-2-6-8-9-7-2/h1,4H2,(H,5,10)(H,6,7,8,9) | PDB
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| 1.94E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Competitive inhibition of human KDM4A (1 to 359 residues) expressed in competent Escherichia coli BL21-CodonPlus-RIL cells using 2-oxoglutarate as su... |
J Med Chem 59: 1308-29 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50158853
(CHEMBL3786188)Show SMILES Cc1ccc(cc1)N1N=C(SC11SCC(=O)N1c1ccccc1)C(=O)c1ccccc1 |c:9| Show InChI InChI=1S/C24H19N3O2S2/c1-17-12-14-20(15-13-17)27-24(26(21(28)16-30-24)19-10-6-3-7-11-19)31-23(25-27)22(29)18-8-4-2-5-9-18/h2-15H,16H2,1H3 | PDB
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| 3.02E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta... |
J Med Chem 59: 1308-29 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50047962
(CHEMBL1966136)Show SMILES [O-][N+](=O)c1cc(c(\C=C\c2ccc(Cl)c(Cl)c2)cc1\C=C\c1ccc(Cl)c(Cl)c1)[N+]([O-])=O Show InChI InChI=1S/C22H12Cl4N2O4/c23-17-7-3-13(9-19(17)25)1-5-15-11-16(22(28(31)32)12-21(15)27(29)30)6-2-14-4-8-18(24)20(26)10-14/h1-12H/b5-1+,6-2+ | PDB
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| 5.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Tsing-Hua University
Curated by ChEMBL
| Assay Description
Competitive inhibition of recombinant human KDM4A (1 to 347 aa) expressed in Escherichia coli using H3K9me3 peptide as substrate after 30 mins by dou... |
J Med Chem 57: 5975-85 (2014)
Article DOI: 10.1021/jm500249n
BindingDB Entry DOI: 10.7270/Q2QC0557 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50457513
(CHEMBL4212908)Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m0/s1 | PDB
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| 1.70E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
Curated by ChEMBL
| Assay Description
Inhibition of H3(1-10)K4me3 peptide binding to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to... |
Bioorg Med Chem Lett 28: 1708-1713 (2018)
Article DOI: 10.1016/j.bmcl.2018.04.050
BindingDB Entry DOI: 10.7270/Q2WM1H1X |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50598661
(CHEMBL5203487)Show SMILES CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC1=O)C(C)C)C(N)=O)[C@@H](C)O |r| | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00680
BindingDB Entry DOI: 10.7270/Q2W95F76 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454844
(CHEMBL4204694)Show SMILES [H][C@]1(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)[C@@H](C)CC)C(C)C)C(N)=O)[C@H](C)O |r| Show InChI InChI=1S/C88H124N24O20S/c1-6-48(4)71-84(131)111-70(47(2)3)83(130)107-65(39-51-18-11-8-12-19-51)80(127)105-63(41-53-25-31-56(116)32-26-53)79(126)106-64(42-54-27-33-57(117)34-28-54)81(128)109-67(73(89)120)45-133-46-69(119)100-61(40-52-23-29-55(115)30-24-52)82(129)112-72(49(5)114)85(132)103-60(22-15-37-98-88(94)95)76(123)104-62(38-50-16-9-7-10-17-50)78(125)102-58(20-13-35-96-86(90)91)75(122)101-59(21-14-36-97-87(92)93)77(124)108-66(44-113)74(121)99-43-68(118)110-71/h7-12,16-19,23-34,47-49,58-67,70-72,113-117H,6,13-15,20-22,35-46H2,1-5H3,(H2,89,120)(H,99,121)(H,100,119)(H,101,122)(H,102,125)(H,103,132)(H,104,123)(H,105,127)(H,106,126)(H,107,130)(H,108,124)(H,109,128)(H,110,118)(H,111,131)(H,112,129)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)/t48-,49-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,70-,71-,72-/m0/s1 | PDB
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The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454854
(CHEMBL4209038)Show SMILES [H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C78H116N24O15S/c1-8-42(5)63-73(115)95-53(22-15-29-87-77(82)83)67(109)94-52(21-14-28-86-76(80)81)68(110)99-59(38-103)66(108)91-37-61(105)92-56(33-45-35-89-50-19-12-10-17-48(45)50)71(113)97-55(31-41(3)4)70(112)98-57(34-46-36-90-51-20-13-11-18-49(46)51)72(114)100-60(65(79)107)39-118-40-62(106)93-58(32-44-24-26-47(104)27-25-44)75(117)102(7)64(43(6)9-2)74(116)96-54(69(111)101-63)23-16-30-88-78(84)85/h10-13,17-20,24-27,35-36,41-43,52-60,63-64,89-90,103-104H,8-9,14-16,21-23,28-34,37-40H2,1-7H3,(H2,79,107)(H,91,108)(H,92,105)(H,93,106)(H,94,109)(H,95,115)(H,96,116)(H,97,113)(H,98,112)(H,99,110)(H,100,114)(H,101,111)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1 | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513345
(CHEMBL4438830)Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbi... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454848
(CHEMBL4205285)Show SMILES [H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC |r| Show InChI InChI=1S/C78H116N24O15S/c1-8-41(5)62-74(116)94-53(22-15-29-87-77(82)83)66(108)93-52(21-14-28-86-76(80)81)67(109)99-59(37-103)73(115)91-43(7)65(107)96-57(33-45-35-89-50-19-12-10-17-48(45)50)70(112)97-55(31-40(3)4)69(111)98-58(34-46-36-90-51-20-13-11-18-49(46)51)71(113)100-60(64(79)106)38-118-39-61(105)92-56(32-44-24-26-47(104)27-25-44)72(114)102-63(42(6)9-2)75(117)95-54(68(110)101-62)23-16-30-88-78(84)85/h10-13,17-20,24-27,35-36,40-43,52-60,62-63,89-90,103-104H,8-9,14-16,21-23,28-34,37-39H2,1-7H3,(H2,79,106)(H,91,115)(H,92,105)(H,93,108)(H,94,116)(H,95,117)(H,96,107)(H,97,112)(H,98,111)(H,99,109)(H,100,113)(H,101,110)(H,102,114)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t41-,42-,43+,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,63-/m0/s1 | PDB
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| Article
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513343
(CHEMBL4449500)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC3(CCc4ccccc34)CC2)cn1 Show InChI InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbi... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513345
(CHEMBL4438830)Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35) | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbi... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454855
(CHEMBL4215000)Show SMILES [H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C80H120N24O15S/c1-10-43(5)64-74(116)96-55(24-17-31-89-79(84)85)68(110)95-54(23-16-30-88-78(82)83)69(111)101-61(39-105)73(115)93-45(7)67(109)98-58(35-47-37-91-52-21-14-12-19-50(47)52)72(114)99-57(33-42(3)4)71(113)100-60(36-48-38-92-53-22-15-13-20-51(48)53)76(118)103(8)62(66(81)108)40-120-41-63(107)94-59(34-46-26-28-49(106)29-27-46)77(119)104(9)65(44(6)11-2)75(117)97-56(70(112)102-64)25-18-32-90-80(86)87/h12-15,19-22,26-29,37-38,42-45,54-62,64-65,91-92,105-106H,10-11,16-18,23-25,30-36,39-41H2,1-9H3,(H2,81,108)(H,93,115)(H,94,107)(H,95,110)(H,96,116)(H,97,117)(H,98,109)(H,99,114)(H,100,113)(H,101,111)(H,102,112)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/t43-,44-,45+,54-,55-,56-,57-,58-,59-,60-,61-,62-,64-,65-/m0/s1 | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513343
(CHEMBL4449500)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC3(CCc4ccccc34)CC2)cn1 Show InChI InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbi... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454849
(CHEMBL4218675)Show SMILES [H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC |r| Show InChI InChI=1S/C77H114N24O15S/c1-7-41(5)62-73(115)94-52(21-14-28-86-76(81)82)66(108)93-51(20-13-27-85-75(79)80)67(109)98-58(37-102)65(107)90-36-60(104)91-56(32-44-34-88-49-18-11-9-16-47(44)49)70(112)96-54(30-40(3)4)69(111)97-57(33-45-35-89-50-19-12-10-17-48(45)50)71(113)99-59(64(78)106)38-117-39-61(105)92-55(31-43-23-25-46(103)26-24-43)72(114)101-63(42(6)8-2)74(116)95-53(68(110)100-62)22-15-29-87-77(83)84/h9-12,16-19,23-26,34-35,40-42,51-59,62-63,88-89,102-103H,7-8,13-15,20-22,27-33,36-39H2,1-6H3,(H2,78,106)(H,90,107)(H,91,104)(H,92,105)(H,93,108)(H,94,115)(H,95,116)(H,96,112)(H,97,111)(H,98,109)(H,99,113)(H,100,110)(H,101,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t41-,42-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1 | PDB
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513345
(CHEMBL4438830)Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35) | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbi... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513343
(CHEMBL4449500)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC3(CCc4ccccc34)CC2)cn1 Show InChI InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32) | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbi... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454859
(CHEMBL4206181)Show SMILES [H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC1=O)C(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC |r| Show InChI InChI=1S/C73H105N21O16S/c1-7-38(5)59-70(109)87-49(20-14-26-80-73(77)78)64(103)93-60(39(6)8-2)71(110)90-54(34-96)68(107)86-48(19-13-25-79-72(75)76)63(102)89-53(33-95)62(101)83-32-56(98)84-51(28-41-30-81-46-17-11-9-15-44(41)46)67(106)92-58(37(3)4)69(108)88-52(29-42-31-82-47-18-12-10-16-45(42)47)65(104)91-55(61(74)100)35-111-36-57(99)85-50(66(105)94-59)27-40-21-23-43(97)24-22-40/h9-12,15-18,21-24,30-31,37-39,48-55,58-60,81-82,95-97H,7-8,13-14,19-20,25-29,32-36H2,1-6H3,(H2,74,100)(H,83,101)(H,84,98)(H,85,99)(H,86,107)(H,87,109)(H,88,108)(H,89,102)(H,90,110)(H,91,104)(H,92,106)(H,93,103)(H,94,105)(H4,75,76,79)(H4,77,78,80)/t38-,39-,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-,60-/m0/s1 | PDB
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The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50598660
(CHEMBL5203308)Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)[C@@H](C)O)[C@@H](C)O)C(N)=O |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00680
BindingDB Entry DOI: 10.7270/Q2W95F76 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454858
(CHEMBL4218774)Show SMILES [H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC |r| Show InChI InChI=1S/C78H116N24O15S/c1-8-42(5)63-73(115)95-53(22-15-29-87-77(82)83)67(109)94-52(21-14-28-86-76(80)81)68(110)99-59(38-103)66(108)91-37-61(105)92-57(33-45-35-89-50-19-12-10-17-48(45)50)71(113)97-55(31-41(3)4)70(112)98-58(34-46-36-90-51-20-13-11-18-49(46)51)75(117)102(7)60(65(79)107)39-118-40-62(106)93-56(32-44-24-26-47(104)27-25-44)72(114)101-64(43(6)9-2)74(116)96-54(69(111)100-63)23-16-30-88-78(84)85/h10-13,17-20,24-27,35-36,41-43,52-60,63-64,89-90,103-104H,8-9,14-16,21-23,28-34,37-40H2,1-7H3,(H2,79,107)(H,91,108)(H,92,105)(H,93,106)(H,94,109)(H,95,115)(H,96,116)(H,97,113)(H,98,112)(H,99,110)(H,100,111)(H,101,114)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1 | PDB
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The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM293660
(3-({[(1S)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahyd...)Show SMILES CN(c1ccccc1)c1ccc2[C@H](CNc3cnccc3C(O)=O)CCCc2c1 |r| Show InChI InChI=1S/C24H25N3O2/c1-27(19-8-3-2-4-9-19)20-10-11-21-17(14-20)6-5-7-18(21)15-26-23-16-25-13-12-22(23)24(28)29/h2-4,8-14,16,18,26H,5-7,15H2,1H3,(H,28,29)/t18-/m0/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00680
BindingDB Entry DOI: 10.7270/Q2W95F76 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513345
(CHEMBL4438830)Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation o... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513345
(CHEMBL4438830)Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbi... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513343
(CHEMBL4449500)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC3(CCc4ccccc34)CC2)cn1 Show InChI InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbi... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454847
(CHEMBL4203936)Show SMILES [H][C@]1(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)C(C)C)[C@@H](C)O |r| Show InChI InChI=1S/C95H119N25O21S/c1-48(2)79-92(140)116-69(36-52-24-30-58(125)31-25-52)86(134)115-73(40-76(96)126)91(139)120-80(49(3)122)93(141)111-66(19-11-33-103-95(100)101)84(132)117-74(45-121)82(130)107-44-77(127)108-70(37-53-41-104-62-15-7-4-12-59(53)62)87(135)110-65(18-10-32-102-94(98)99)83(131)113-71(38-54-42-105-63-16-8-5-13-60(54)63)88(136)112-68(35-51-22-28-57(124)29-23-51)85(133)114-72(39-55-43-106-64-17-9-6-14-61(55)64)89(137)118-75(81(97)129)46-142-47-78(128)109-67(90(138)119-79)34-50-20-26-56(123)27-21-50/h4-9,12-17,20-31,41-43,48-49,65-75,79-80,104-106,121-125H,10-11,18-19,32-40,44-47H2,1-3H3,(H2,96,126)(H2,97,129)(H,107,130)(H,108,127)(H,109,128)(H,110,135)(H,111,141)(H,112,136)(H,113,131)(H,114,133)(H,115,134)(H,116,140)(H,117,132)(H,118,137)(H,119,138)(H,120,139)(H4,98,99,102)(H4,100,101,103)/t49-,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,79+,80+/m1/s1 | PDB
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| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454846
(CHEMBL4211201)Show SMILES [H][C@]1(NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)CC)C(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C73H103N19O16S/c1-5-39(3)60-70(106)85-49(19-11-12-26-74)64(100)84-50(20-13-27-78-73(76)77)65(101)87-54(35-93)63(99)81-34-58(96)82-51(30-42-32-79-47-17-9-7-15-45(42)47)67(103)90-61(40(4)6-2)71(107)86-52(31-43-33-80-48-18-10-8-16-46(43)48)66(102)89-56(62(75)98)37-109-38-59(97)83-53(29-41-22-24-44(95)25-23-41)72(108)92-28-14-21-57(92)69(105)88-55(36-94)68(104)91-60/h7-10,15-18,22-25,32-33,39-40,49-57,60-61,79-80,93-95H,5-6,11-14,19-21,26-31,34-38,74H2,1-4H3,(H2,75,98)(H,81,99)(H,82,96)(H,83,97)(H,84,100)(H,85,106)(H,86,107)(H,87,101)(H,88,105)(H,89,102)(H,90,103)(H,91,104)(H4,76,77,78)/t39-,40-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-/m0/s1 | PDB
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The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50520629
(CHEMBL4532618)Show SMILES CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)CSC(=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)[C@H](C)O)[C@@H](C)O |r| Show InChI InChI=1S/C87H114N24O22S/c1-42(2)69-82(130)105-62(33-47-21-27-52(117)28-22-47)80(128)111-87(133)134-41-55(88)72(120)109-70(43(3)113)83(131)106-60(31-45-17-23-50(115)24-18-45)76(124)104-64(35-49-38-97-57-14-8-6-12-54(49)57)77(125)100-58(15-9-29-94-85(90)91)74(122)103-63(34-48-37-96-56-13-7-5-11-53(48)56)73(121)98-39-68(119)99-66(40-112)81(129)101-59(16-10-30-95-86(92)93)75(123)110-71(44(4)114)84(132)107-65(36-67(89)118)78(126)102-61(79(127)108-69)32-46-19-25-51(116)26-20-46/h5-8,11-14,17-28,37-38,42-44,55,58-66,69-71,96-97,112-117H,9-10,15-16,29-36,39-41,88H2,1-4H3,(H2,89,118)(H,98,121)(H,99,119)(H,100,125)(H,101,129)(H,102,126)(H,103,122)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,127)(H,109,120)(H,110,123)(H4,90,91,94)(H4,92,93,95)(H,111,128,133)/t43-,44+,55-,58-,59-,60+,61-,62+,63-,64-,65-,66-,69-,70+,71-/m0/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins foll... |
J Med Chem 61: 9004-9029 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00378
BindingDB Entry DOI: 10.7270/Q2N301BF |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454853
(CHEMBL4205183)Show SMILES [H][C@]1(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(C)C)[C@@H](C)CC)C(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C75H109N21O15S/c1-9-40(7)61-72(110)89-51(22-16-28-82-75(79)80)66(104)93-60(39(5)6)71(109)94-59(38(3)4)70(108)88-50(21-15-27-81-74(77)78)65(103)91-55(35-97)64(102)85-34-57(99)86-53(30-43-32-83-48-19-13-11-17-46(43)48)69(107)96-62(41(8)10-2)73(111)90-54(31-44-33-84-49-20-14-12-18-47(44)49)67(105)92-56(63(76)101)36-112-37-58(100)87-52(68(106)95-61)29-42-23-25-45(98)26-24-42/h11-14,17-20,23-26,32-33,38-41,50-56,59-62,83-84,97-98H,9-10,15-16,21-22,27-31,34-37H2,1-8H3,(H2,76,101)(H,85,102)(H,86,99)(H,87,100)(H,88,108)(H,89,110)(H,90,111)(H,91,103)(H,92,105)(H,93,104)(H,94,109)(H,95,106)(H,96,107)(H4,77,78,81)(H4,79,80,82)/t40-,41-,50-,51-,52+,53-,54-,55-,56-,59-,60-,61-,62-/m0/s1 | PDB
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The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513361
(CHEMBL4567766)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2cccc(c2)-c2cccnc2)cn1 Show InChI InChI=1S/C28H27N7O/c36-28-25-6-11-30-27(26(25)31-19-32-28)35-18-20(16-33-35)7-12-34-13-8-21(9-14-34)22-3-1-4-23(15-22)24-5-2-10-29-17-24/h1-6,10-11,15-19,21H,7-9,12-14H2,(H,31,32,36) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation o... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513372
(CHEMBL4440395)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2cccc(CCN3CCOCC3)c2)cn1 Show InChI InChI=1S/C29H35N7O2/c37-29-26-4-9-30-28(27(26)31-21-32-29)36-20-23(19-33-36)6-11-34-12-7-24(8-13-34)25-3-1-2-22(18-25)5-10-35-14-16-38-17-15-35/h1-4,9,18-21,24H,5-8,10-17H2,(H,31,32,37) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation o... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513345
(CHEMBL4438830)Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbi... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513343
(CHEMBL4449500)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC3(CCc4ccccc34)CC2)cn1 Show InChI InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbi... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513371
(CHEMBL4438034)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2ccc(cc2)-c2cncnc2)cn1 Show InChI InChI=1S/C27H26N8O/c36-27-24-5-9-30-26(25(24)31-18-32-27)35-16-19(13-33-35)6-10-34-11-7-22(8-12-34)20-1-3-21(4-2-20)23-14-28-17-29-15-23/h1-5,9,13-18,22H,6-8,10-12H2,(H,31,32,36) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation o... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513351
(CHEMBL4516101)Show SMILES FC(F)(F)c1cc(CN2CCCC2)cc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C29H32F3N7O/c30-29(31,32)24-14-21(17-38-8-1-2-9-38)13-23(15-24)22-5-11-37(12-6-22)10-4-20-16-36-39(18-20)27-26-25(3-7-33-27)28(40)35-19-34-26/h3,7,13-16,18-19,22H,1-2,4-6,8-12,17H2,(H,34,35,40) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation o... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50513374
(CHEMBL4466130)Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2ccc(CCN3CCOCC3)cc2)cn1 Show InChI InChI=1S/C29H35N7O2/c37-29-26-5-10-30-28(27(26)31-21-32-29)36-20-23(19-33-36)7-12-34-13-8-25(9-14-34)24-3-1-22(2-4-24)6-11-35-15-17-38-18-16-35/h1-5,10,19-21,25H,6-9,11-18H2,(H,31,32,37) | PDB
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Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation o... |
Eur J Med Chem 177: 316-337 (2019)
Article DOI: 10.1016/j.ejmech.2019.05.041
BindingDB Entry DOI: 10.7270/Q25B05TF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50153092
(CHEMBL3775894)Show SMILES Clc1cc(Cl)cc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C23H22Cl2N6O/c24-18-9-17(10-19(25)11-18)16-3-7-30(8-4-16)6-2-15-12-29-31(13-15)22-21-20(1-5-26-22)23(32)28-14-27-21/h1,5,9-14,16H,2-4,6-8H2,(H,27,28,32) | PDB
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| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ... |
J Med Chem 59: 1388-409 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01635
BindingDB Entry DOI: 10.7270/Q2W097TR |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50454845
(CHEMBL4213743)Show SMILES [H][C@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)C(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C70H110N20O15S/c1-11-39(10)57-68(105)89-56(38(8)9)66(103)83-46(19-15-25-77-70(74)75)60(97)82-45(18-14-24-76-69(72)73)61(98)86-51(32-91)59(96)79-31-53(93)80-47(26-35(2)3)64(101)88-55(37(6)7)67(104)85-50(29-41-30-78-44-17-13-12-16-43(41)44)63(100)87-52(58(71)95)33-106-34-54(94)81-49(28-40-20-22-42(92)23-21-40)62(99)84-48(27-36(4)5)65(102)90-57/h12-13,16-17,20-23,30,35-39,45-52,55-57,78,91-92H,11,14-15,18-19,24-29,31-34H2,1-10H3,(H2,71,95)(H,79,96)(H,80,93)(H,81,94)(H,82,97)(H,83,103)(H,84,99)(H,85,104)(H,86,98)(H,87,100)(H,88,101)(H,89,105)(H,90,102)(H4,72,73,76)(H4,74,75,77)/t39-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1 | PDB
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The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substra... |
Bioorg Med Chem 26: 1225-1231 (2018)
Article DOI: 10.1016/j.bmc.2018.01.013
BindingDB Entry DOI: 10.7270/Q2WD435T |
More data for this
Ligand-Target Pair | |
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