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Compile Data Set for Download or QSAR

Found 98 hits of ic50 for UniProtKB: Q9NQR1   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50106497
PNG
(6-Chloro-7-(2-morpholin-4-yl-ethylamino)-quinoline...)
Show SMILES Oc1c(Cl)c(N=CCN2CCOCC2)c(O)c2ncccc12 |w:6.6|
Show InChI InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-4,20-21H,5-9H2
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n/an/a 210n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human SETD8 (191 to 352) assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to biotinylated H4K20 p...

J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50106497
PNG
(6-Chloro-7-(2-morpholin-4-yl-ethylamino)-quinoline...)
Show SMILES Oc1c(Cl)c(N=CCN2CCOCC2)c(O)c2ncccc12 |w:6.6|
Show InChI InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-4,20-21H,5-9H2
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n/an/a 210n/an/an/an/an/an/a



The Center for Combinatorial Chemistry and Drug Discovery of Jilin University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human SETD8 (191 to 352 residues) expressed in Escherichia coli Rosseta-2(DE3) cells using histone peptide subst...

Bioorg Med Chem Lett 26: 4436-4440 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.004
BindingDB Entry DOI: 10.7270/Q27H1P3Z
More data for this
Ligand-Target Pair
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
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50086655
PNG
(2-Methyl-5-p-tolylamino-benzothiazole-4,7-dione | ...)
Show SMILES Cc1nc2c(s1)C(=O)C=C(Nc1ccc(C)cc1)C2=O |t:9|
Show InChI InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-7,17H,1-2H3
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n/an/a 370n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114410
BindingDB Entry DOI: 10.7270/Q2C53QW7
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50086655
PNG
(2-Methyl-5-p-tolylamino-benzothiazole-4,7-dione | ...)
Show SMILES Cc1nc2c(s1)C(=O)C=C(Nc1ccc(C)cc1)C2=O |t:9|
Show InChI InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-7,17H,1-2H3
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n/an/a 500n/an/an/an/an/an/a



Palack£ University and Institute of Experimental Botany ASCR

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin)

J Med Chem 61: 9105-9120 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00049
BindingDB Entry DOI: 10.7270/Q2FB5665
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50075100
PNG
(CHEMBL3414625)
Show SMILES Cc1nc2c(s1)C(=O)C\C(=N/c1ccc(C)cc1)C2=O
Show InChI InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-6H,7H2,1-2H3/b17-11+
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n/an/a 500n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human SETD8 (191 to 352) assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to biotinylated H4K20 p...

J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50075100
PNG
(CHEMBL3414625)
Show SMILES Cc1nc2c(s1)C(=O)C\C(=N/c1ccc(C)cc1)C2=O
Show InChI InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-6H,7H2,1-2H3/b17-11+
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n/an/a 500n/an/an/an/an/an/a



The Center for Combinatorial Chemistry and Drug Discovery of Jilin University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human SETD8 (191 to 352 residues) expressed in Escherichia coli Rosseta-2(DE3) cells using histone peptide subst...

Bioorg Med Chem Lett 26: 4436-4440 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.004
BindingDB Entry DOI: 10.7270/Q27H1P3Z
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50075099
PNG
(CHEMBL580421 | TCMDC-124224)
Show SMILES CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc21 |c:5,8|
Show InChI InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,17H,1-2H3
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n/an/a 700n/an/an/an/an/an/a



The Center for Combinatorial Chemistry and Drug Discovery of Jilin University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human SETD8 (191 to 352 residues) expressed in Escherichia coli Rosseta-2(DE3) cells using histone peptide subst...

Bioorg Med Chem Lett 26: 4436-4440 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.004
BindingDB Entry DOI: 10.7270/Q27H1P3Z
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50075099
PNG
(CHEMBL580421 | TCMDC-124224)
Show SMILES CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc21 |c:5,8|
Show InChI InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,17H,1-2H3
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n/an/a 700n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human SETD8 (191 to 352) assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to biotinylated H4K20 p...

J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50548177
PNG
(CHEMBL4791952)
Show SMILES COc1cc2nc(nc(NCCCNC(=O)C=C)c2cc1OC)N1CCCC1
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n/an/a 804n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant SETD8 catalytic domain (unknown origin) (232 to 393 residues) expressed in Escherichia coli assessed as reduction in incorp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2988BMD
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50548178
PNG
(CHEMBL4793474)
Show SMILES COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N1CCCC1
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n/an/a 1.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant SETD8 catalytic domain (unknown origin) (232 to 393 residues) expressed in Escherichia coli assessed as reduction in incorp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2988BMD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin)

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
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



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
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



The Center for Combinatorial Chemistry and Drug Discovery of Jilin University

Curated by ChEMBL


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

Bioorg Med Chem Lett 26: 4436-4440 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.004
BindingDB Entry DOI: 10.7270/Q27H1P3Z
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
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



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) using H4 (1 to 24) as substrate assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to peptide subst...

J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
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



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) using biotinylated-H3 peptide as substrate measured after 1 hr in presence of [3H]-SAM by scintillation proximit...

Eur J Med Chem 166: 351-368 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.069
BindingDB Entry DOI: 10.7270/Q2PZ5D8X
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50548177
PNG
(CHEMBL4791952)
Show SMILES COc1cc2nc(nc(NCCCNC(=O)C=C)c2cc1OC)N1CCCC1
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n/an/a 6.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant SETD8 catalytic domain (unknown origin) (232 to 393 residues) expressed in Escherichia coli assessed as reduction in incorp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2988BMD
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051117
PNG
(CHEMBL3318285)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C23H35N5O2/c1-29-20-16-18-19(17-21(20)30-2)25-23(28-14-8-9-15-28)26-22(18)24-10-4-3-5-11-27-12-6-7-13-27/h16-17H,3-15H2,1-2H3,(H,24,25,26)
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n/an/a 7.30E+3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498700
PNG
(CHEMBL3621706)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C25H39N5O2/c1-31-22-18-20-21(19-23(22)32-2)27-25(30-16-10-11-17-30)28-24(20)26-12-6-5-9-15-29-13-7-3-4-8-14-29/h18-19H,3-17H2,1-2H3,(H,26,27,28)
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n/an/a 7.90E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051122
PNG
(CHEMBL3318290)
Show SMILES COc1cc2nc(nc(NCCCCCN(C)C)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C21H33N5O2/c1-25(2)11-7-5-6-10-22-20-16-14-18(27-3)19(28-4)15-17(16)23-21(24-20)26-12-8-9-13-26/h14-15H,5-13H2,1-4H3,(H,22,23,24)
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n/an/a 7.90E+3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051121
PNG
(CHEMBL3318289)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C24H37N5O2/c1-30-21-17-19-20(18-22(21)31-2)26-24(29-15-9-10-16-29)27-23(19)25-11-5-3-6-12-28-13-7-4-8-14-28/h17-18H,3-16H2,1-2H3,(H,25,26,27)
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n/an/a 7.90E+3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498722
PNG
(CHEMBL3621701)
Show SMILES COCCOc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C25H39N5O3/c1-31-16-17-33-23-19-21-20(18-22(23)32-2)24(28-25(27-21)30-14-8-9-15-30)26-10-4-3-5-11-29-12-6-7-13-29/h18-19H,3-17H2,1-2H3,(H,26,27,28)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498721
PNG
(CHEMBL3621704)
Show SMILES COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCNC=O)N1CCCC1
Show InChI InChI=1S/C25H38N6O3/c1-33-22-17-20-21(18-23(22)34-16-10-26-19-32)28-25(31-14-7-8-15-31)29-24(20)27-9-3-2-4-11-30-12-5-6-13-30/h17-19H,2-16H2,1H3,(H,26,32)(H,27,28,29)
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n/an/a 8.70E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051117
PNG
(CHEMBL3318285)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C23H35N5O2/c1-29-20-16-18-19(17-21(20)30-2)25-23(28-14-8-9-15-28)26-22(18)24-10-4-3-5-11-27-12-6-7-13-27/h16-17H,3-15H2,1-2H3,(H,24,25,26)
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n/an/a 9.00E+3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of methyltransferase activity of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli assessed as decrease in methylation...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051133
PNG
(CHEMBL3318301)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N(C)C
Show InChI InChI=1S/C21H33N5O2/c1-25(2)21-23-17-15-19(28-4)18(27-3)14-16(17)20(24-21)22-10-6-5-7-11-26-12-8-9-13-26/h14-15H,5-13H2,1-4H3,(H,22,23,24)
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n/an/a 9.20E+3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498730
PNG
(CHEMBL3622290)
Show SMILES CCOc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OC)N1CCCC1
Show InChI InChI=1S/C24H37N5O2/c1-3-31-22-17-19-20(18-21(22)30-2)26-24(29-15-9-10-16-29)27-23(19)25-11-5-4-6-12-28-13-7-8-14-28/h17-18H,3-16H2,1-2H3,(H,25,26,27)
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n/an/a 9.50E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay

J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498718
PNG
(CHEMBL3622293)
Show SMILES CCOc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C24H37N5O2/c1-3-31-22-18-20-19(17-21(22)30-2)23(27-24(26-20)29-15-9-10-16-29)25-11-5-4-6-12-28-13-7-8-14-28/h17-18H,3-16H2,1-2H3,(H,25,26,27)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498725
PNG
(CHEMBL3622271)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CC[C@H](C)C1 |r|
Show InChI InChI=1S/C24H37N5O2/c1-18-9-14-29(17-18)24-26-20-16-22(31-3)21(30-2)15-19(20)23(27-24)25-10-5-4-6-11-28-12-7-8-13-28/h15-16,18H,4-14,17H2,1-3H3,(H,25,26,27)/t18-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051123
PNG
(CHEMBL3318291)
Show SMILES CCN(CC)CCCCCNc1nc(nc2cc(OC)c(OC)cc12)N1CCCC1
Show InChI InChI=1S/C23H37N5O2/c1-5-27(6-2)13-9-7-8-12-24-22-18-16-20(29-3)21(30-4)17-19(18)25-23(26-22)28-14-10-11-15-28/h16-17H,5-15H2,1-4H3,(H,24,25,26)
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n/an/a 2.10E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498731
PNG
(CHEMBL3621703)
Show SMILES COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCCO)N1CCCC1
Show InChI InChI=1S/C25H39N5O3/c1-32-22-18-20-21(19-23(22)33-17-9-16-31)27-25(30-14-7-8-15-30)28-24(20)26-10-3-2-4-11-29-12-5-6-13-29/h18-19,31H,2-17H2,1H3,(H,26,27,28)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051127
PNG
(CHEMBL3318295)
Show SMILES CCN1CCN(CCCCCNc2nc(nc3cc(OC)c(OC)cc23)N2CCCC2)CC1
Show InChI InChI=1S/C25H40N6O2/c1-4-29-14-16-30(17-15-29)11-7-5-6-10-26-24-20-18-22(32-2)23(33-3)19-21(20)27-25(28-24)31-12-8-9-13-31/h18-19H,4-17H2,1-3H3,(H,26,27,28)
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498696
PNG
(CHEMBL3622261)
Show SMILES COc1cc2nc(nc(NCCCCCCN(C)C)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C22H35N5O2/c1-26(2)12-8-6-5-7-11-23-21-17-15-19(28-3)20(29-4)16-18(17)24-22(25-21)27-13-9-10-14-27/h15-16H,5-14H2,1-4H3,(H,23,24,25)
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n/an/a 2.60E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051126
PNG
(CHEMBL3318294)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCN(C)CC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C24H38N6O2/c1-28-13-15-29(16-14-28)10-6-4-5-9-25-23-19-17-21(31-2)22(32-3)18-20(19)26-24(27-23)30-11-7-8-12-30/h17-18H,4-16H2,1-3H3,(H,25,26,27)
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n/an/a 2.90E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051125
PNG
(CHEMBL3318293)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCNCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C23H36N6O2/c1-30-20-16-18-19(17-21(20)31-2)26-23(29-12-6-7-13-29)27-22(18)25-8-4-3-5-11-28-14-9-24-10-15-28/h16-17,24H,3-15H2,1-2H3,(H,25,26,27)
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n/an/a 3.20E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051128
PNG
(CHEMBL3318296)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCN(CC3)C(C)C)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C26H42N6O2/c1-20(2)31-16-14-30(15-17-31)11-7-5-6-10-27-25-21-18-23(33-3)24(34-4)19-22(21)28-26(29-25)32-12-8-9-13-32/h18-20H,5-17H2,1-4H3,(H,27,28,29)
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n/an/a 3.40E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051124
PNG
(CHEMBL3318292)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCN(CC3)C(=O)OC(C)(C)C)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C28H44N6O4/c1-28(2,3)38-27(35)34-17-15-32(16-18-34)12-8-6-7-11-29-25-21-19-23(36-4)24(37-5)20-22(21)30-26(31-25)33-13-9-10-14-33/h19-20H,6-18H2,1-5H3,(H,29,30,31)
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051119
PNG
(CHEMBL3318287)
Show SMILES COc1cc2nc(nc(NCCCN3CCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C21H31N5O2/c1-27-18-14-16-17(15-19(18)28-2)23-21(26-12-5-6-13-26)24-20(16)22-8-7-11-25-9-3-4-10-25/h14-15H,3-13H2,1-2H3,(H,22,23,24)
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n/an/a 3.60E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051386
PNG
(CHEMBL3318305)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N(C)C1CCCCC1
Show InChI InChI=1S/C26H41N5O2/c1-30(20-12-6-4-7-13-20)26-28-22-19-24(33-3)23(32-2)18-21(22)25(29-26)27-14-8-5-9-15-31-16-10-11-17-31/h18-20H,4-17H2,1-3H3,(H,27,28,29)
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n/an/a 3.70E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051384
PNG
(CHEMBL3318304)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N(C)C1CCCC1
Show InChI InChI=1S/C25H39N5O2/c1-29(19-11-5-6-12-19)25-27-21-18-23(32-3)22(31-2)17-20(21)24(28-25)26-13-7-4-8-14-30-15-9-10-16-30/h17-19H,4-16H2,1-3H3,(H,26,27,28)
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n/an/a 3.70E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051117
PNG
(CHEMBL3318285)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C23H35N5O2/c1-29-20-16-18-19(17-21(20)30-2)25-23(28-14-8-9-15-28)26-22(18)24-10-4-3-5-11-27-12-6-7-13-27/h16-17H,3-15H2,1-2H3,(H,24,25,26)
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n/an/a 3.77E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled H4K20me (1-24) from SETD8 (unknown origin) catalytic domain expressed in Escherichia coli by fluorescence polarization a...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50536815
PNG
(CHEMBL4568659)
Show SMILES [H][C@@]12CN(C[C@]1([H])N(C)CCC2)C(=O)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C15H19BrN2O/c1-17-7-3-5-12-9-18(10-14(12)17)15(19)11-4-2-6-13(16)8-11/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3/t12-,14+/m1/s1
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n/an/a 3.90E+4n/an/an/an/an/an/a



The Center for Combinatorial Chemistry and Drug Discovery of Jilin University

Curated by ChEMBL


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

Bioorg Med Chem Lett 26: 4436-4440 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.004
BindingDB Entry DOI: 10.7270/Q27H1P3Z
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498727
PNG
(CHEMBL3622262)
Show SMILES COc1cc2nc(nc(NCCCCCCN)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C20H31N5O2/c1-26-17-13-15-16(14-18(17)27-2)23-20(25-11-7-8-12-25)24-19(15)22-10-6-4-3-5-9-21/h13-14H,3-12,21H2,1-2H3,(H,22,23,24)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498720
PNG
(CHEMBL3621702)
Show SMILES COCCCOc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C26H41N5O3/c1-32-17-10-18-34-24-20-22-21(19-23(24)33-2)25(29-26(28-22)31-15-8-9-16-31)27-11-4-3-5-12-30-13-6-7-14-30/h19-20H,3-18H2,1-2H3,(H,27,28,29)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(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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n/an/a>4.00E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Activity at methyl transferase activity SET8/preSet7 by enzyme coupled S-adenocylehomocystein detection assay

J Med Chem 53: 5844-57 (2010)


Article DOI: 10.1021/jm100478y
BindingDB Entry DOI: 10.7270/Q2DZ08H1
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50323813
PNG
(7-(2-(2-(Dimethylamino)ethoxy)ethoxy)-6-methoxy-2-...)
Show SMILES COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCOCCN(C)C)N1CCCN(C)CC1
Show InChI InChI=1S/C27H45N7O3/c1-31(2)15-16-36-17-18-37-25-20-23-22(19-24(25)35-5)26(28-21-7-11-33(4)12-8-21)30-27(29-23)34-10-6-9-32(3)13-14-34/h19-21H,6-18H2,1-5H3,(H,28,29,30)
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n/an/a>4.00E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Activity at methyl transferase activity SET8/preSet7 by enzyme coupled S-adenocylehomocystein detection assay

J Med Chem 53: 5844-57 (2010)


Article DOI: 10.1021/jm100478y
BindingDB Entry DOI: 10.7270/Q2DZ08H1
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498714
PNG
(CHEMBL3622263)
Show SMILES COc1cc2nc(nc(NCCCC3CCNCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C22H33N5O2/c1-28-19-14-17-18(15-20(19)29-2)25-22(27-12-3-4-13-27)26-21(17)24-9-5-6-16-7-10-23-11-8-16/h14-16,23H,3-13H2,1-2H3,(H,24,25,26)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50498713
PNG
(CHEMBL3622264)
Show SMILES COc1cc2nc(nc(NCC[C@@H]3CC[C@H](N)CC3)c2cc1OC)N1CCCC1 |r,wD:12.11,15.15,(3.99,2.77,;3.99,1.54,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;-1.33,-3.08,;-2.66,-3.85,;-2.65,-5.4,;-3.98,-6.17,;-3.98,-7.71,;-5.31,-8.49,;-6.64,-7.72,;-7.71,-8.34,;-6.65,-6.18,;-5.32,-5.41,;,-.77,;1.33,-1.54,;2.66,-.77,;3.99,-1.54,;3.99,-2.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1S/C22H33N5O2/c1-28-19-13-17-18(14-20(19)29-2)25-22(27-11-3-4-12-27)26-21(17)24-10-9-15-5-7-16(23)8-6-15/h13-16H,3-12,23H2,1-2H3,(H,24,25,26)/t15-,16+
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n/an/a 4.30E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to ...

Medchemcomm 5: 1892-1898 (2014)


Article DOI: 10.1039/c4md00317a
BindingDB Entry DOI: 10.7270/Q2FR00M9
More data for this
Ligand-Target Pair
N-lysine methyltransferase KMT5A


(Homo sapiens (Human))		BDBM50051120
PNG
(CHEMBL3318288)
Show SMILES COc1cc2nc(nc(NCCCCN3CCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C22H33N5O2/c1-28-19-15-17-18(16-20(19)29-2)24-22(27-13-7-8-14-27)25-21(17)23-9-3-4-10-26-11-5-6-12-26/h15-16H,3-14H2,1-2H3,(H,23,24,25)
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n/an/a 4.30E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scin...

J Med Chem 57: 6822-33 (2014)


Article DOI: 10.1021/jm500871s
BindingDB Entry DOI: 10.7270/Q2J9681Q
More data for this
Ligand-Target Pair
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