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Compile Data Set for Download or QSAR

Found 100 hits of ki for UniProtKB: P40261   
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
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530711
PNG
(CHEMBL4553052)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1ccc(Cl)c(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C24H26ClN7O6/c25-14-5-3-11(7-13(14)21(28)35)1-2-12(4-6-15(26)24(36)37)8-16-18(33)19(34)23(38-16)32-10-31-17-20(27)29-9-30-22(17)32/h3,5,7,9-10,12,15-16,18-19,23,33-34H,4,6,8,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t12-,15-,16+,18+,19+,23+/m0/s1
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 0.191n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530711
PNG
(CHEMBL4553052)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1ccc(Cl)c(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C24H26ClN7O6/c25-14-5-3-11(7-13(14)21(28)35)1-2-12(4-6-15(26)24(36)37)8-16-18(33)19(34)23(38-16)32-10-31-17-20(27)29-9-30-22(17)32/h3,5,7,9-10,12,15-16,18-19,23,33-34H,4,6,8,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t12-,15-,16+,18+,19+,23+/m0/s1
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 0.191n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530731
PNG
(CHEMBL4580446)
Show SMILES N[C@@H](CCC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C25H29N7O6/c26-16(25(36)37)6-2-4-14(8-7-13-3-1-5-15(9-13)22(28)35)10-17-19(33)20(34)24(38-17)32-12-31-18-21(27)29-11-30-23(18)32/h1,3,5,9,11-12,14,16-17,19-20,24,33-34H,2,4,6,10,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t14-,16+,17-,19-,20-,24-/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530731
PNG
(CHEMBL4580446)
Show SMILES N[C@@H](CCC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C25H29N7O6/c26-16(25(36)37)6-2-4-14(8-7-13-3-1-5-15(9-13)22(28)35)10-17-19(33)20(34)24(38-17)32-12-31-18-21(27)29-11-30-23(18)32/h1,3,5,9,11-12,14,16-17,19-20,24,33-34H,2,4,6,10,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t14-,16+,17-,19-,20-,24-/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530712
PNG
(CHEMBL4591248)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
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 0.501n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530712
PNG
(CHEMBL4591248)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
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 0.501n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530712
PNG
(CHEMBL4591248)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
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 0.501n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530712
PNG
(CHEMBL4591248)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
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 0.501n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50506000
PNG
(CHEMBL4445337)
Show SMILES N[C@@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...

J Med Chem 62: 10783-10797 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01255
BindingDB Entry DOI: 10.7270/Q2WD43VS
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530723
PNG
(CHEMBL4455627)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1ccc(F)c(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C24H26FN7O6/c25-14-5-3-11(7-13(14)21(28)35)1-2-12(4-6-15(26)24(36)37)8-16-18(33)19(34)23(38-16)32-10-31-17-20(27)29-9-30-22(17)32/h3,5,7,9-10,12,15-16,18-19,23,33-34H,4,6,8,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t12-,15-,16+,18+,19+,23+/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50506000
PNG
(CHEMBL4445337)
Show SMILES N[C@@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...

J Med Chem 62: 10783-10797 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01255
BindingDB Entry DOI: 10.7270/Q2WD43VS
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530723
PNG
(CHEMBL4455627)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1ccc(F)c(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C24H26FN7O6/c25-14-5-3-11(7-13(14)21(28)35)1-2-12(4-6-15(26)24(36)37)8-16-18(33)19(34)23(38-16)32-10-31-17-20(27)29-9-30-22(17)32/h3,5,7,9-10,12,15-16,18-19,23,33-34H,4,6,8,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t12-,15-,16+,18+,19+,23+/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50506000
PNG
(CHEMBL4445337)
Show SMILES N[C@@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...

J Med Chem 62: 10783-10797 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01255
BindingDB Entry DOI: 10.7270/Q2WD43VS
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530737
PNG
(CHEMBL4449355)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1ccc(c(c1)C(N)=O)C(F)(F)F)C(O)=O |r|
Show InChI InChI=1S/C25H26F3N7O6/c26-25(27,28)14-5-3-11(7-13(14)21(31)38)1-2-12(4-6-15(29)24(39)40)8-16-18(36)19(37)23(41-16)35-10-34-17-20(30)32-9-33-22(17)35/h3,5,7,9-10,12,15-16,18-19,23,36-37H,4,6,8,29H2,(H2,31,38)(H,39,40)(H2,30,32,33)/t12-,15-,16+,18+,19+,23+/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530737
PNG
(CHEMBL4449355)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1ccc(c(c1)C(N)=O)C(F)(F)F)C(O)=O |r|
Show InChI InChI=1S/C25H26F3N7O6/c26-25(27,28)14-5-3-11(7-13(14)21(31)38)1-2-12(4-6-15(29)24(39)40)8-16-18(36)19(37)23(41-16)35-10-34-17-20(30)32-9-33-22(17)35/h3,5,7,9-10,12,15-16,18-19,23,36-37H,4,6,8,29H2,(H2,31,38)(H,39,40)(H2,30,32,33)/t12-,15-,16+,18+,19+,23+/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50506000
PNG
(CHEMBL4445337)
Show SMILES N[C@@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...

J Med Chem 62: 10783-10797 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01255
BindingDB Entry DOI: 10.7270/Q2WD43VS
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530724
PNG
(CHEMBL4519184)
Show SMILES Cc1ccc(cc1C(N)=O)C#C[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H29N7O6/c1-12-2-3-13(8-15(12)22(28)35)4-5-14(6-7-16(26)25(36)37)9-17-19(33)20(34)24(38-17)32-11-31-18-21(27)29-10-30-23(18)32/h2-3,8,10-11,14,16-17,19-20,24,33-34H,6-7,9,26H2,1H3,(H2,28,35)(H,36,37)(H2,27,29,30)/t14-,16-,17+,19+,20+,24+/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530724
PNG
(CHEMBL4519184)
Show SMILES Cc1ccc(cc1C(N)=O)C#C[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H29N7O6/c1-12-2-3-13(8-15(12)22(28)35)4-5-14(6-7-16(26)25(36)37)9-17-19(33)20(34)24(38-17)32-11-31-18-21(27)29-10-30-23(18)32/h2-3,8,10-11,14,16-17,19-20,24,33-34H,6-7,9,26H2,1H3,(H2,28,35)(H,36,37)(H2,27,29,30)/t14-,16-,17+,19+,20+,24+/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530735
PNG
(CHEMBL4435488)
Show SMILES N[C@@H](CC[C@H](CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H31N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,4-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
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 4.70n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530735
PNG
(CHEMBL4435488)
Show SMILES N[C@@H](CC[C@H](CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H31N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,4-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
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 4.70n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530727
PNG
(CHEMBL4457046)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cncc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C23H26N8O6/c24-14(23(35)36)4-3-11(1-2-12-5-13(20(26)34)8-27-7-12)6-15-17(32)18(33)22(37-15)31-10-30-16-19(25)28-9-29-21(16)31/h5,7-11,14-15,17-18,22,32-33H,3-4,6,24H2,(H2,26,34)(H,35,36)(H2,25,28,29)/t11-,14-,15+,17+,18+,22+/m0/s1
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 5n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530727
PNG
(CHEMBL4457046)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cncc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C23H26N8O6/c24-14(23(35)36)4-3-11(1-2-12-5-13(20(26)34)8-27-7-12)6-15-17(32)18(33)22(37-15)31-10-30-16-19(25)28-9-29-21(16)31/h5,7-11,14-15,17-18,22,32-33H,3-4,6,24H2,(H2,26,34)(H,35,36)(H2,25,28,29)/t11-,14-,15+,17+,18+,22+/m0/s1
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 5n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530738
PNG
(CHEMBL4473236)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(n1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C23H26N8O6/c24-13(23(35)36)7-5-11(4-6-12-2-1-3-14(30-12)20(26)34)8-15-17(32)18(33)22(37-15)31-10-29-16-19(25)27-9-28-21(16)31/h1-3,9-11,13,15,17-18,22,32-33H,5,7-8,24H2,(H2,26,34)(H,35,36)(H2,25,27,28)/t11-,13-,15+,17+,18+,22+/m0/s1
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 6.80n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50506000
PNG
(CHEMBL4445337)
Show SMILES N[C@@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
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 6.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...

J Med Chem 62: 10783-10797 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01255
BindingDB Entry DOI: 10.7270/Q2WD43VS
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530738
PNG
(CHEMBL4473236)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(n1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C23H26N8O6/c24-13(23(35)36)7-5-11(4-6-12-2-1-3-14(30-12)20(26)34)8-15-17(32)18(33)22(37-15)31-10-29-16-19(25)27-9-28-21(16)31/h1-3,9-11,13,15,17-18,22,32-33H,5,7-8,24H2,(H2,26,34)(H,35,36)(H2,25,27,28)/t11-,13-,15+,17+,18+,22+/m0/s1
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 6.80n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530726
PNG
(CHEMBL4587553)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1ccnc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C23H26N8O6/c24-13(23(35)36)4-3-11(1-2-12-5-6-27-14(7-12)20(26)34)8-15-17(32)18(33)22(37-15)31-10-30-16-19(25)28-9-29-21(16)31/h5-7,9-11,13,15,17-18,22,32-33H,3-4,8,24H2,(H2,26,34)(H,35,36)(H2,25,28,29)/t11-,13-,15+,17+,18+,22+/m0/s1
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 8.90n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530726
PNG
(CHEMBL4587553)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1ccnc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C23H26N8O6/c24-13(23(35)36)4-3-11(1-2-12-5-6-27-14(7-12)20(26)34)8-15-17(32)18(33)22(37-15)31-10-30-16-19(25)28-9-29-21(16)31/h5-7,9-11,13,15,17-18,22,32-33H,3-4,8,24H2,(H2,26,34)(H,35,36)(H2,25,28,29)/t11-,13-,15+,17+,18+,22+/m0/s1
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 8.90n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50506009
PNG
(CHEMBL4476197)
Show SMILES Cc1ccc(cc1C(N)=O)C#CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H30N8O6/c1-13-4-5-14(9-15(13)22(28)36)3-2-7-32(8-6-16(26)25(37)38)10-17-19(34)20(35)24(39-17)33-12-31-18-21(27)29-11-30-23(18)33/h4-5,9,11-12,16-17,19-20,24,34-35H,6-8,10,26H2,1H3,(H2,28,36)(H,37,38)(H2,27,29,30)/t16-,17+,19+,20+,24+/m0/s1
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 16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...

J Med Chem 62: 10783-10797 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01255
BindingDB Entry DOI: 10.7270/Q2WD43VS
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530720
PNG
(CHEMBL4565052)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(N)=O |r|
Show InChI InChI=1S/C24H28N8O5/c25-15(22(28)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)35)9-16-18(33)19(34)24(37-16)32-11-31-17-20(26)29-10-30-23(17)32/h1-3,8,10-11,13,15-16,18-19,24,33-34H,6-7,9,25H2,(H2,27,35)(H2,28,36)(H2,26,29,30)/t13-,15-,16+,18+,19+,24+/m0/s1
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 17n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530720
PNG
(CHEMBL4565052)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(N)=O |r|
Show InChI InChI=1S/C24H28N8O5/c25-15(22(28)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)35)9-16-18(33)19(34)24(37-16)32-11-31-17-20(26)29-10-30-23(17)32/h1-3,8,10-11,13,15-16,18-19,24,33-34H,6-7,9,25H2,(H2,27,35)(H2,28,36)(H2,26,29,30)/t13-,15-,16+,18+,19+,24+/m0/s1
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 17n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530725
PNG
(CHEMBL4435314)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cc(cc2OCOc12)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C25H27N7O8/c26-14(25(36)37)4-2-11(1-3-12-6-13(22(28)35)7-16-20(12)39-10-38-16)5-15-18(33)19(34)24(40-15)32-9-31-17-21(27)29-8-30-23(17)32/h6-9,11,14-15,18-19,24,33-34H,2,4-5,10,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t11-,14-,15+,18+,19+,24+/m0/s1
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 32n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530725
PNG
(CHEMBL4435314)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cc(cc2OCOc12)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C25H27N7O8/c26-14(25(36)37)4-2-11(1-3-12-6-13(22(28)35)7-16-20(12)39-10-38-16)5-15-18(33)19(34)24(40-15)32-9-31-17-21(27)29-8-30-23(17)32/h6-9,11,14-15,18-19,24,33-34H,2,4-5,10,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t11-,14-,15+,18+,19+,24+/m0/s1
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 32n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530728
PNG
(CHEMBL4584198)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cc(ccn1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C23H26N8O6/c24-14(23(35)36)4-2-11(1-3-13-8-12(20(26)34)5-6-27-13)7-15-17(32)18(33)22(37-15)31-10-30-16-19(25)28-9-29-21(16)31/h5-6,8-11,14-15,17-18,22,32-33H,2,4,7,24H2,(H2,26,34)(H,35,36)(H2,25,28,29)/t11-,14-,15+,17+,18+,22+/m0/s1
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 35n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530728
PNG
(CHEMBL4584198)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cc(ccn1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C23H26N8O6/c24-14(23(35)36)4-2-11(1-3-13-8-12(20(26)34)5-6-27-13)7-15-17(32)18(33)22(37-15)31-10-30-16-19(25)28-9-29-21(16)31/h5-6,8-11,14-15,17-18,22,32-33H,2,4,7,24H2,(H2,26,34)(H,35,36)(H2,25,28,29)/t11-,14-,15+,17+,18+,22+/m0/s1
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 35n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50506011
PNG
(CHEMBL4436698)
Show SMILES N[C@@H](CCN(CCCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H32N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,2,4,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
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 43n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...

J Med Chem 62: 10783-10797 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01255
BindingDB Entry DOI: 10.7270/Q2WD43VS
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50506015
PNG
(CHEMBL4556842)
Show SMILES Cc1ccc(CCCN(CC[C@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)cc1C(N)=O |r|
Show InChI InChI=1S/C25H34N8O6/c1-13-4-5-14(9-15(13)22(28)36)3-2-7-32(8-6-16(26)25(37)38)10-17-19(34)20(35)24(39-17)33-12-31-18-21(27)29-11-30-23(18)33/h4-5,9,11-12,16-17,19-20,24,34-35H,2-3,6-8,10,26H2,1H3,(H2,28,36)(H,37,38)(H2,27,29,30)/t16-,17+,19+,20+,24+/m0/s1
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 51n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...

J Med Chem 62: 10783-10797 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01255
BindingDB Entry DOI: 10.7270/Q2WD43VS
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50506008
PNG
(CHEMBL4439305)
Show SMILES COc1ccc(cc1C#CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O |r|
Show InChI InChI=1S/C25H30N8O7/c1-39-16-5-4-14(22(28)36)9-13(16)3-2-7-32(8-6-15(26)25(37)38)10-17-19(34)20(35)24(40-17)33-12-31-18-21(27)29-11-30-23(18)33/h4-5,9,11-12,15,17,19-20,24,34-35H,6-8,10,26H2,1H3,(H2,28,36)(H,37,38)(H2,27,29,30)/t15-,17+,19+,20+,24+/m0/s1
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 52n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...

J Med Chem 62: 10783-10797 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01255
BindingDB Entry DOI: 10.7270/Q2WD43VS
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530715
PNG
(CHEMBL4466178)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1ccc2CCNC(=O)c2c1)C(O)=O |r|
Show InChI InChI=1S/C26H29N7O6/c27-17(26(37)38)6-4-14(2-1-13-3-5-15-7-8-29-24(36)16(15)9-13)10-18-20(34)21(35)25(39-18)33-12-32-19-22(28)30-11-31-23(19)33/h3,5,9,11-12,14,17-18,20-21,25,34-35H,4,6-8,10,27H2,(H,29,36)(H,37,38)(H2,28,30,31)/t14-,17-,18+,20+,21+,25+/m0/s1
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 55n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530715
PNG
(CHEMBL4466178)
Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1ccc2CCNC(=O)c2c1)C(O)=O |r|
Show InChI InChI=1S/C26H29N7O6/c27-17(26(37)38)6-4-14(2-1-13-3-5-15-7-8-29-24(36)16(15)9-13)10-18-20(34)21(35)25(39-18)33-12-32-19-22(28)30-11-31-23(19)33/h3,5,9,11-12,14,17-18,20-21,25,34-35H,4,6-8,10,27H2,(H,29,36)(H,37,38)(H2,28,30,31)/t14-,17-,18+,20+,21+,25+/m0/s1
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 55n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530719
PNG
(CHEMBL4554139)
Show SMILES NCCC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O |r|
Show InChI InChI=1S/C23H27N7O4/c24-8-2-4-14(7-6-13-3-1-5-15(9-13)21(26)33)10-16-18(31)19(32)23(34-16)30-12-29-17-20(25)27-11-28-22(17)30/h1,3,5,9,11-12,14,16,18-19,23,31-32H,2,4,8,10,24H2,(H2,26,33)(H2,25,27,28)/t14-,16-,18-,19-,23-/m1/s1
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 58n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530719
PNG
(CHEMBL4554139)
Show SMILES NCCC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O |r|
Show InChI InChI=1S/C23H27N7O4/c24-8-2-4-14(7-6-13-3-1-5-15(9-13)21(26)33)10-16-18(31)19(32)23(34-16)30-12-29-17-20(25)27-11-28-22(17)30/h1,3,5,9,11-12,14,16,18-19,23,31-32H,2,4,8,10,24H2,(H2,26,33)(H2,25,27,28)/t14-,16-,18-,19-,23-/m1/s1
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 58n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530721
PNG
(CHEMBL4468322)
Show SMILES NC(=O)NCC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O |r|
Show InChI InChI=1S/C23H26N8O5/c24-19-16-21(29-10-28-19)31(11-30-16)22-18(33)17(32)15(36-22)9-13(6-7-27-23(26)35)5-4-12-2-1-3-14(8-12)20(25)34/h1-3,8,10-11,13,15,17-18,22,32-33H,6-7,9H2,(H2,25,34)(H2,24,28,29)(H3,26,27,35)/t13-,15+,17+,18+,22+/m0/s1
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 76n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530721
PNG
(CHEMBL4468322)
Show SMILES NC(=O)NCC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O |r|
Show InChI InChI=1S/C23H26N8O5/c24-19-16-21(29-10-28-19)31(11-30-16)22-18(33)17(32)15(36-22)9-13(6-7-27-23(26)35)5-4-12-2-1-3-14(8-12)20(25)34/h1-3,8,10-11,13,15,17-18,22,32-33H,6-7,9H2,(H2,25,34)(H2,24,28,29)(H3,26,27,35)/t13-,15+,17+,18+,22+/m0/s1
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 76n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50247634
PNG
(CHEMBL4067973)
Show SMILES N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
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 89n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50247634
PNG
(CHEMBL4067973)
Show SMILES N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
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 89n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530713
PNG
(CHEMBL4436433)
Show SMILES N[C@@H](CC[C@@H](CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H31N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,4-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15+,16-,18-,19-,23-/m1/s1
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 107n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530713
PNG
(CHEMBL4436433)
Show SMILES N[C@@H](CC[C@@H](CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C24H31N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,4-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15+,16-,18-,19-,23-/m1/s1
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 107n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530718
PNG
(CHEMBL4435685)
Show SMILES N[C@@H](CC[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15+,16-,18-,19-,23-/m1/s1
PDB

UniProtKB/SwissProt

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 123n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50530718
PNG
(CHEMBL4435685)
Show SMILES N[C@@H](CC[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O |r|
Show InChI InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15+,16-,18-,19-,23-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
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 123n/an/an/an/an/an/an/an/a



BioKin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium leve...

J Med Chem 62: 9837-9873 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01238
BindingDB Entry DOI: 10.7270/Q2D50RDJ
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))		BDBM50506003
PNG
(CHEMBL4522203)
Show SMILES Cc1ccc(cc1CCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O |r|
Show InChI InChI=1S/C25H34N8O6/c1-13-4-5-15(22(28)36)9-14(13)3-2-7-32(8-6-16(26)25(37)38)10-17-19(34)20(35)24(39-17)33-12-31-18-21(27)29-11-30-23(18)33/h4-5,9,11-12,16-17,19-20,24,34-35H,2-3,6-8,10,26H2,1H3,(H2,28,36)(H,37,38)(H2,27,29,30)/t16-,17+,19+,20+,24+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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 150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells us...

J Med Chem 62: 10783-10797 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01255
BindingDB Entry DOI: 10.7270/Q2WD43VS
More data for this
Ligand-Target Pair
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