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Compile Data Set for Download or QSAR

Found 41 hits with Last Name = 'upadhyay' and Initial = 'ak'   
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
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50201571
PNG
(CHEMBL3934996)
Show SMILES CCCCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C49H90N20O10/c1-7-8-14-32(42(74)69-38(28(4)5)45(77)68-36(23-27(2)3)43(75)66-35(46(78)79)18-13-22-60-49(55)56)63-40(72)33(16-11-20-58-47(51)52)65-44(76)37(24-30-25-57-26-61-30)67-41(73)34(17-12-21-59-48(53)54)64-39(71)31(62-29(6)70)15-9-10-19-50/h25-28,31-38H,7-24,50H2,1-6H3,(H,57,61)(H,62,70)(H,63,72)(H,64,71)(H,65,76)(H,66,75)(H,67,73)(H,68,77)(H,69,74)(H,78,79)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60)/t31-,32?,33-,34-,35-,36-,37-,38-/m0/s1
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 50n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human SETD8 (186 to 352 residues) using biotin-labeled H4K20 (1 to 24 residues) as substrate after 1 hr in presence of 3H-S...

ACS Med Chem Lett 7: 1102-1106 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00303
BindingDB Entry DOI: 10.7270/Q2319XVP
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051116
PNG
(CHEMBL3318284)
Show SMILES [H][C@]12[C@@H](C)[C@H](O)C[C@@H](O)[C@@]1(C)C=C(C)[C@H]([C@@H]2\C=C(/C)C(O)=O)C(C)=CC[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C |r,t:12|
Show InChI InChI=1S/C30H50O7/c1-15(2)28(35)20(7)23(32)12-21(31)10-9-16(3)26-18(5)14-30(8)25(34)13-24(33)19(6)27(30)22(26)11-17(4)29(36)37/h9,11,14-15,19-28,31-35H,10,12-13H2,1-8H3,(H,36,37)/b16-9+,17-11+/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,30+/m0/s1
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 2.00E+3n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of SETD8 (unknown origin) using biotin-labeled H4 (1 to 24 residues) as substrate after 1 hr in presence of varying levels of ...

ACS Med Chem Lett 7: 1102-1106 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00303
BindingDB Entry DOI: 10.7270/Q2319XVP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))		BDBM92963
PNG
(ParSL)
Show SMILES CN(CC#C)Cc1ccc(CC(=O)NC2CC(C)(C)N([O-])C(C)(C)C2)cc1
Show InChI InChI=1S/C22H32N3O2/c1-7-12-24(6)16-18-10-8-17(9-11-18)13-20(26)23-19-14-21(2,3)25(27)22(4,5)15-19/h1,8-11,19H,12-16H2,2-6H3,(H,23,26)/q-1
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 2.20E+4n/an/an/an/an/an/an/an/a



Emory University



Assay Description
Competitive inhibition assay using human and rat MAOs.

Biochemistry 47: 526-36 (2008)


Article DOI: 10.1021/bi7019707
BindingDB Entry DOI: 10.7270/Q24M934H
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM92963
PNG
(ParSL)
Show SMILES CN(CC#C)Cc1ccc(CC(=O)NC2CC(C)(C)N([O-])C(C)(C)C2)cc1
Show InChI InChI=1S/C22H32N3O2/c1-7-12-24(6)16-18-10-8-17(9-11-18)13-20(26)23-19-14-21(2,3)25(27)22(4,5)15-19/h1,8-11,19H,12-16H2,2-6H3,(H,23,26)/q-1
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 1.07E+5n/an/an/an/an/an/an/an/a



Emory University



Assay Description
Competitive inhibition assay using human and rat MAOs.

Biochemistry 47: 526-36 (2008)


Article DOI: 10.1021/bi7019707
BindingDB Entry DOI: 10.7270/Q24M934H
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))		BDBM92963
PNG
(ParSL)
Show SMILES CN(CC#C)Cc1ccc(CC(=O)NC2CC(C)(C)N([O-])C(C)(C)C2)cc1
Show InChI InChI=1S/C22H32N3O2/c1-7-12-24(6)16-18-10-8-17(9-11-18)13-20(26)23-19-14-21(2,3)25(27)22(4,5)15-19/h1,8-11,19H,12-16H2,2-6H3,(H,23,26)/q-1
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 1.51E+5n/an/an/an/an/an/an/an/a



Emory University



Assay Description
Competitive inhibition assay using human and rat MAOs.

Biochemistry 47: 526-36 (2008)


Article DOI: 10.1021/bi7019707
BindingDB Entry DOI: 10.7270/Q24M934H
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))		BDBM50457513
PNG
(CHEMBL4212908)
Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r|
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
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 1.70E+5n/an/an/an/an/an/an/an/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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))		BDBM92963
PNG
(ParSL)
Show SMILES CN(CC#C)Cc1ccc(CC(=O)NC2CC(C)(C)N([O-])C(C)(C)C2)cc1
Show InChI InChI=1S/C22H32N3O2/c1-7-12-24(6)16-18-10-8-17(9-11-18)13-20(26)23-19-14-21(2,3)25(27)22(4,5)15-19/h1,8-11,19H,12-16H2,2-6H3,(H,23,26)/q-1
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 2.12E+5n/an/an/an/an/an/an/an/a



Emory University



Assay Description
Competitive inhibition assay using human and rat MAOs.

Biochemistry 47: 526-36 (2008)


Article DOI: 10.1021/bi7019707
BindingDB Entry DOI: 10.7270/Q24M934H
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase KMT5B


(Homo sapiens (Human))		BDBM223981
PNG
(6,7-Dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthala...)
Show SMILES Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
Show InChI InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)
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n/an/a 25n/an/an/an/a8.025



AbbVie



Assay Description
Experiments were performed in triplicate at room temperature with 1 h incubation of 10 μl reaction mixture in buffer of 20 mM Tris-HCl, pH 8.0, ...

Nat Chem Biol 13: 317-324 (2017)


Article DOI: 10.1038/nchembio.2282
BindingDB Entry DOI: 10.7270/Q2X065XF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506590
PNG
(CHEMBL4593992)
Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1cccc(c1)C(O)=O |r,t:21|
Show InChI InChI=1S/C27H22N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,33,34)(H,29,30,31)/t16-,22-,27+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506594
PNG
(CHEMBL4556998)
Show SMILES [H][C@@]12CCc3cnc(Nc4cccnc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:21|
Show InChI InChI=1S/C25H21N5O/c1-16-21-10-9-17-14-28-24(29-20-8-5-11-27-15-20)30-23(17)25(21,12-18(13-26)22(16)31)19-6-3-2-4-7-19/h2-8,11-12,14-16,21H,9-10H2,1H3,(H,28,29,30)/t16-,21-,25+/m0/s1
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n/an/a 82n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506592
PNG
(CHEMBL4535154)
Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:21|
Show InChI InChI=1S/C26H22N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,14,16-17,22H,12-13H2,1H3,(H,28,29,30)/t17-,22-,26+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506585
PNG
(CHEMBL4515358)
Show SMILES C[C@@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
Show InChI InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase KMT5C


(Homo sapiens (Human))		BDBM223981
PNG
(6,7-Dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthala...)
Show SMILES Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
Show InChI InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)
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n/an/a 144n/an/an/an/a8.025



AbbVie



Assay Description
Experiments were performed in triplicate at room temperature with 1 h incubation of 10 μl reaction mixture in buffer of 20 mM Tris-HCl, pH 8.0, ...

Nat Chem Biol 13: 317-324 (2017)


Article DOI: 10.1038/nchembio.2282
BindingDB Entry DOI: 10.7270/Q2X065XF
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506593
PNG
(CHEMBL4540440)
Show SMILES [H][C@@]12CCc3cn(nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1)C(=O)c1ccccc1 |r,t:12|
Show InChI InChI=1S/C26H21N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,14,16-17,22H,12-13H2,1H3/t17-,22-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506584
PNG
(CHEMBL221360)
Show SMILES Brc1c(Br)c(Br)c2[nH]c(=O)[nH]c2c1Br
Show InChI InChI=1S/C7H2Br4N2O/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)
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n/an/a 270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50201571
PNG
(CHEMBL3934996)
Show SMILES CCCCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C49H90N20O10/c1-7-8-14-32(42(74)69-38(28(4)5)45(77)68-36(23-27(2)3)43(75)66-35(46(78)79)18-13-22-60-49(55)56)63-40(72)33(16-11-20-58-47(51)52)65-44(76)37(24-30-25-57-26-61-30)67-41(73)34(17-12-21-59-48(53)54)64-39(71)31(62-29(6)70)15-9-10-19-50/h25-28,31-38H,7-24,50H2,1-6H3,(H,57,61)(H,62,70)(H,63,72)(H,64,71)(H,65,76)(H,66,75)(H,67,73)(H,68,77)(H,69,74)(H,78,79)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60)/t31-,32?,33-,34-,35-,36-,37-,38-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 (186 to 352 residues) using biotin-labeled H4K20 (1 to 24 residues) as substrate after 1 hr in presence of 3H-SAM by scinti...

ACS Med Chem Lett 7: 1102-1106 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00303
BindingDB Entry DOI: 10.7270/Q2319XVP
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506591
PNG
(CHEMBL4548727)
Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@@]1(C)C=C(C#N)C(=O)[C@H]2C |r,t:22|
Show InChI InChI=1S/C21H20N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,23,24,25)/t13-,17-,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase KMT5B


(Homo sapiens (Human))		BDBM223980
PNG
(6,7-Dichloro-N-cyclopentylquinolin-4-amine (2))
Show SMILES Clc1cc2nccc(NC3CCCC3)c2cc1Cl
Show InChI InChI=1S/C14H14Cl2N2/c15-11-7-10-13(18-9-3-1-2-4-9)5-6-17-14(10)8-12(11)16/h5-9H,1-4H2,(H,17,18)
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n/an/a 590n/an/an/an/a8.025



AbbVie



Assay Description
Experiments were performed in triplicate at room temperature with 1 h incubation of 10 μl reaction mixture in buffer of 20 mM Tris-HCl, pH 8.0, ...

Nat Chem Biol 13: 317-324 (2017)


Article DOI: 10.1038/nchembio.2282
BindingDB Entry DOI: 10.7270/Q2X065XF
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM195601
PNG
(GSK321 | US11311527, Cpd ID GSK321 | US11376246, C...)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
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n/an/a 970n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase KMT5C


(Homo sapiens (Human))		BDBM223980
PNG
(6,7-Dichloro-N-cyclopentylquinolin-4-amine (2))
Show SMILES Clc1cc2nccc(NC3CCCC3)c2cc1Cl
Show InChI InChI=1S/C14H14Cl2N2/c15-11-7-10-13(18-9-3-1-2-4-9)5-6-17-14(10)8-12(11)16/h5-9H,1-4H2,(H,17,18)
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n/an/a 1.20E+3n/an/an/an/a8.025



AbbVie



Assay Description
Experiments were performed in triplicate at room temperature with 1 h incubation of 10 μl reaction mixture in buffer of 20 mM Tris-HCl, pH 8.0, ...

Nat Chem Biol 13: 317-324 (2017)


Article DOI: 10.1038/nchembio.2282
BindingDB Entry DOI: 10.7270/Q2X065XF
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506589
PNG
(CHEMBL4549554)
Show SMILES [H][C@@]12CCc3c[nH]nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1cccc(c1)C(O)=O |r,t:12|
Show InChI InChI=1S/C20H17N3O3/c1-11-16-6-5-13-10-22-23-18(13)20(16,8-14(9-21)17(11)24)15-4-2-3-12(7-15)19(25)26/h2-4,7-8,10-11,16H,5-6H2,1H3,(H,22,23)(H,25,26)/t11-,16-,20+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506587
PNG
(CHEMBL4551778)
Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(CC(C#N)C(=O)[C@H]2C)c1ccccc1 |r|
Show InChI InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1
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n/an/a 1.77E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase KMT5C


(Homo sapiens (Human))		BDBM223979
PNG
(7-Chloro-N-cyclopentylquinolin-4-amine (1))
Show SMILES Clc1ccc2c(NC3CCCC3)ccnc2c1
Show InChI InChI=1S/C14H15ClN2/c15-10-5-6-12-13(7-8-16-14(12)9-10)17-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,16,17)
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n/an/a 4.80E+3n/an/an/an/a8.025



AbbVie



Assay Description
Experiments were performed in triplicate at room temperature with 1 h incubation of 10 μl reaction mixture in buffer of 20 mM Tris-HCl, pH 8.0, ...

Nat Chem Biol 13: 317-324 (2017)


Article DOI: 10.1038/nchembio.2282
BindingDB Entry DOI: 10.7270/Q2X065XF
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase KMT5B


(Homo sapiens (Human))		BDBM223979
PNG
(7-Chloro-N-cyclopentylquinolin-4-amine (1))
Show SMILES Clc1ccc2c(NC3CCCC3)ccnc2c1
Show InChI InChI=1S/C14H15ClN2/c15-10-5-6-12-13(7-8-16-14(12)9-10)17-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,16,17)
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n/an/a 5.90E+3n/an/an/an/a8.025



AbbVie



Assay Description
Experiments were performed in triplicate at room temperature with 1 h incubation of 10 μl reaction mixture in buffer of 20 mM Tris-HCl, pH 8.0, ...

Nat Chem Biol 13: 317-324 (2017)


Article DOI: 10.1038/nchembio.2282
BindingDB Entry DOI: 10.7270/Q2X065XF
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051116
PNG
(CHEMBL3318284)
Show SMILES [H][C@]12[C@@H](C)[C@H](O)C[C@@H](O)[C@@]1(C)C=C(C)[C@H]([C@@H]2\C=C(/C)C(O)=O)C(C)=CC[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C |r,t:12|
Show InChI InChI=1S/C30H50O7/c1-15(2)28(35)20(7)23(32)12-21(31)10-9-16(3)26-18(5)14-30(8)25(34)13-24(33)19(6)27(30)22(26)11-17(4)29(36)37/h9,11,14-15,19-28,31-35H,10,12-13H2,1-8H3,(H,36,37)/b16-9+,17-11+/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,30+/m0/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) using biotin-labeled H4 (1 to 24 residues) as substrate after 1 hr in presence of [3H]SAM by scintillation proxi...

ACS Med Chem Lett 7: 1102-1106 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00303
BindingDB Entry DOI: 10.7270/Q2319XVP
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506586
PNG
(CHEMBL4459125)
Show SMILES [H][C@@]12CCc3cncnc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:13|
Show InChI InChI=1S/C20H17N3O/c1-13-17-8-7-14-11-22-12-23-19(14)20(17,9-15(10-21)18(13)24)16-5-3-2-4-6-16/h2-6,9,11-13,17H,7-8H2,1H3/t13-,17-,20+/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase KMT5C


(Homo sapiens (Human))		BDBM223982
PNG
((6,7-Dichloro-4-(cyclopentylamino)phthalazin-1-yl)...)
Show SMILES OC1CCN(CC1)C(=O)c1nnc(NC2CCCC2)c2cc(Cl)c(Cl)cc12
Show InChI InChI=1S/C19H22Cl2N4O2/c20-15-9-13-14(10-16(15)21)18(22-11-3-1-2-4-11)24-23-17(13)19(27)25-7-5-12(26)6-8-25/h9-12,26H,1-8H2,(H,22,24)
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n/an/a>1.00E+4n/an/an/an/a8.025



AbbVie



Assay Description
Experiments were performed in triplicate at room temperature with 1 h incubation of 10 μl reaction mixture in buffer of 20 mM Tris-HCl, pH 8.0, ...

Nat Chem Biol 13: 317-324 (2017)


Article DOI: 10.1038/nchembio.2282
BindingDB Entry DOI: 10.7270/Q2X065XF
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506588
PNG
(CHEMBL4467995)
Show SMILES [H][C@@]12CCc3c[nH]nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:12|
Show InChI InChI=1S/C19H17N3O/c1-12-16-8-7-13-11-21-22-18(13)19(16,9-14(10-20)17(12)23)15-5-3-2-4-6-15/h2-6,9,11-12,16H,7-8H2,1H3,(H,21,22)/t12-,16-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506583
PNG
(CHEMBL4562890)
Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=CC(=O)[C@H]2C)c1ccccc1 |r,c:21|
Show InChI InChI=1S/C25H23N3O/c1-17-21-13-12-18-16-26-24(27-20-10-6-3-7-11-20)28-23(18)25(21,15-14-22(17)29)19-8-4-2-5-9-19/h2-11,14-17,21H,12-13H2,1H3,(H,26,27,28)/t17-,21-,25+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
BindingDB Entry DOI: 10.7270/Q2RJ4NR6
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase KMT5B


(Homo sapiens (Human))		BDBM223982
PNG
((6,7-Dichloro-4-(cyclopentylamino)phthalazin-1-yl)...)
Show SMILES OC1CCN(CC1)C(=O)c1nnc(NC2CCCC2)c2cc(Cl)c(Cl)cc12
Show InChI InChI=1S/C19H22Cl2N4O2/c20-15-9-13-14(10-16(15)21)18(22-11-3-1-2-4-11)24-23-17(13)19(27)25-7-5-12(26)6-8-25/h9-12,26H,1-8H2,(H,22,24)
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n/an/a>1.00E+4n/an/an/an/a8.025



AbbVie



Assay Description
Experiments were performed in triplicate at room temperature with 1 h incubation of 10 μl reaction mixture in buffer of 20 mM Tris-HCl, pH 8.0, ...

Nat Chem Biol 13: 317-324 (2017)


Article DOI: 10.1038/nchembio.2282
BindingDB Entry DOI: 10.7270/Q2X065XF
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))		BDBM50457514
PNG
(CHEMBL4204908)
Show SMILES CN(C)C[C@@H]1C2CCC(C2)([C@@H]1O)c1ccccc1 |r|
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?/m1/s1
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n/an/an/an/a 1.22E+6n/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of NanoLuc-KDM4A-TUDOR domain (unknown origin) binding to Histone H3.3-HaloTag expressed in 293T cells incubated for 18 hrs by Nano-BRET b...

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))		BDBM50457513
PNG
(CHEMBL4212908)
Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r|
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
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n/an/an/a 1.55E+4n/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...

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 4C


(Homo sapiens (Human))		BDBM50457513
PNG
(CHEMBL4212908)
Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r|
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
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n/an/an/a 1.29E+5n/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 6His-tagged and human KDM4C tandem TUDOR domain (874 to 990 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method

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))		BDBM50457513
PNG
(CHEMBL4212908)
Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r|
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
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n/an/an/a 2.27E+4n/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...

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))		BDBM50457513
PNG
(CHEMBL4212908)
Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r|
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
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n/an/an/a 5.51E+4n/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...

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))		BDBM50457515
PNG
(CHEMBL4208006)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O |r|
Show InChI InChI=1S/C49H93N19O15/c1-25(51)38(73)60-32(17-13-22-58-49(55)56)43(78)67-37(28(4)71)46(81)64-30(15-9-11-23-68(5,6)7)40(75)63-33(18-19-35(52)72)44(79)66-36(27(3)70)45(80)59-26(2)39(74)61-31(16-12-21-57-48(53)54)41(76)62-29(14-8-10-20-50)42(77)65-34(24-69)47(82)83/h25-34,36-37,69-71H,8-24,50-51H2,1-7H3,(H19-,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,72,73,74,75,76,77,78,79,80,81,82,83)/p+1/t25-,26-,27+,28+,29-,30-,31-,32-,33-,34-,36-,37-/m0/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...

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))		BDBM50457516
PNG
(CHEMBL4214213)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C58H106N24O14/c1-31(2)25-39(51(91)75-38(19-14-23-71-58(66)67)49(89)78-41(28-44(84)85)53(93)80-42(55(95)96)27-43(61)83)79-54(94)45(32(3)4)81-50(90)35(16-9-11-24-82(5,6)7)74-47(87)37(18-13-22-70-57(64)65)76-52(92)40(26-33-29-68-30-72-33)77-48(88)36(17-12-21-69-56(62)63)73-46(86)34(60)15-8-10-20-59/h29-32,34-42,45H,8-28,59-60H2,1-7H3,(H25-,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,83,84,85,86,87,88,89,90,91,92,93,94,95,96)/p+1/t34-,35-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1
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UniProtKB/SwissProt

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n/an/an/a 4.70E+3n/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...

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 4B


(Homo sapiens (Human))		BDBM50457513
PNG
(CHEMBL4212908)
Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r|
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
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n/an/an/a 1.27E+5n/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 6His-tagged and human KDM4B tandem TUDOR domain (916 to 1030 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method

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))		BDBM50457517
PNG
(CHEMBL4208145)
Show SMILES CN(C)CC1C2CCC(C2)(C1O)c1ccccc1
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
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n/an/an/a 8.00E+4n/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to thrombin cleavable N-terminal 6His-tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...

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		3D
3D Structure (crystal)
Lysine-specific demethylase 4A


(Homo sapiens (Human))		BDBM50457513
PNG
(CHEMBL4212908)
Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r|
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
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n/an/an/an/a 1.05E+5n/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of NanoLuc-KDM4A-TUDOR domain (unknown origin) binding to Histone H3.3-HaloTag expressed in 293T cells incubated for 18 hrs by Nano-BRET b...

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))		BDBM50457513
PNG
(CHEMBL4212908)
Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r|
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

UniProtKB/SwissProt

antibodypedia
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PC cid
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n/an/an/a 8.17E+4n/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...

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