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Compile Data Set for Download or QSAR

Found 283 hits with Last Name = 'noinaj' and Initial = 'n'   
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-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542790
PNG
(CHEMBL4647584)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C46H80N18O11/c1-4-25(2)33(43(72)58-26(3)38(50)68)61-41(70)29(12-9-17-54-46(51)52)59-40(69)28(11-5-6-15-47)60-42(71)30-13-10-19-63(30)32(65)21-53-16-7-8-18-62(20-14-27(48)45(73)74)22-31-35(66)36(67)44(75-31)64-24-57-34-37(49)55-23-56-39(34)64/h23-31,33,35-36,44,53,66-67H,4-22,47-48H2,1-3H3,(H2,50,68)(H,58,72)(H,59,69)(H,60,71)(H,61,70)(H,73,74)(H2,49,55,56)(H4,51,52,54)/t25-,26-,27-,28-,29-,30-,31+,33-,35+,36+,44+/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 120 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence ...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542790
PNG
(CHEMBL4647584)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C46H80N18O11/c1-4-25(2)33(43(72)58-26(3)38(50)68)61-41(70)29(12-9-17-54-46(51)52)59-40(69)28(11-5-6-15-47)60-42(71)30-13-10-19-63(30)32(65)21-53-16-7-8-18-62(20-14-27(48)45(73)74)22-31-35(66)36(67)44(75-31)64-24-57-34-37(49)55-23-56-39(34)64/h23-31,33,35-36,44,53,66-67H,4-22,47-48H2,1-3H3,(H2,50,68)(H,58,72)(H,59,69)(H,60,71)(H,61,70)(H,73,74)(H2,49,55,56)(H4,51,52,54)/t25-,26-,27-,28-,29-,30-,31+,33-,35+,36+,44+/m0/s1
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0.490n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 30 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542790
PNG
(CHEMBL4647584)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C46H80N18O11/c1-4-25(2)33(43(72)58-26(3)38(50)68)61-41(70)29(12-9-17-54-46(51)52)59-40(69)28(11-5-6-15-47)60-42(71)30-13-10-19-63(30)32(65)21-53-16-7-8-18-62(20-14-27(48)45(73)74)22-31-35(66)36(67)44(75-31)64-24-57-34-37(49)55-23-56-39(34)64/h23-31,33,35-36,44,53,66-67H,4-22,47-48H2,1-3H3,(H2,50,68)(H,58,72)(H,59,69)(H,60,71)(H,61,70)(H,73,74)(H2,49,55,56)(H4,51,52,54)/t25-,26-,27-,28-,29-,30-,31+,33-,35+,36+,44+/m0/s1
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0.620n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 90 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542790
PNG
(CHEMBL4647584)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C46H80N18O11/c1-4-25(2)33(43(72)58-26(3)38(50)68)61-41(70)29(12-9-17-54-46(51)52)59-40(69)28(11-5-6-15-47)60-42(71)30-13-10-19-63(30)32(65)21-53-16-7-8-18-62(20-14-27(48)45(73)74)22-31-35(66)36(67)44(75-31)64-24-57-34-37(49)55-23-56-39(34)64/h23-31,33,35-36,44,53,66-67H,4-22,47-48H2,1-3H3,(H2,50,68)(H,58,72)(H,59,69)(H,60,71)(H,61,70)(H,73,74)(H2,49,55,56)(H4,51,52,54)/t25-,26-,27-,28-,29-,30-,31+,33-,35+,36+,44+/m0/s1
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0.730n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 60 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542789
PNG
(CHEMBL4647726)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C45H78N18O11/c1-4-24(2)32(42(71)57-25(3)37(49)67)60-40(69)28(11-7-16-53-45(50)51)58-39(68)27(10-5-6-14-46)59-41(70)29-12-8-18-62(29)31(64)20-52-15-9-17-61(19-13-26(47)44(72)73)21-30-34(65)35(66)43(74-30)63-23-56-33-36(48)54-22-55-38(33)63/h22-30,32,34-35,43,52,65-66H,4-21,46-47H2,1-3H3,(H2,49,67)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,72,73)(H2,48,54,55)(H4,50,51,53)/t24-,25-,26-,27-,28-,29-,30+,32-,34+,35+,43+/m0/s1
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0.780n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 60 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase


(Homo sapiens (Human))
BDBM50607111
PNG
(CHEMBL5218807)
Show SMILES Cc1c(Br)cc(NC(=O)NS(O)(=O)=O)cc1Br
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1.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01143
BindingDB Entry DOI: 10.7270/Q2BK1HGF
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542789
PNG
(CHEMBL4647726)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C45H78N18O11/c1-4-24(2)32(42(71)57-25(3)37(49)67)60-40(69)28(11-7-16-53-45(50)51)58-39(68)27(10-5-6-14-46)59-41(70)29-12-8-18-62(29)31(64)20-52-15-9-17-61(19-13-26(47)44(72)73)21-30-34(65)35(66)43(74-30)63-23-56-33-36(48)54-22-55-38(33)63/h22-30,32,34-35,43,52,65-66H,4-21,46-47H2,1-3H3,(H2,49,67)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,72,73)(H2,48,54,55)(H4,50,51,53)/t24-,25-,26-,27-,28-,29-,30+,32-,34+,35+,43+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 120 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence ...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
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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1.60n/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))
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))
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
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542789
PNG
(CHEMBL4647726)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C45H78N18O11/c1-4-24(2)32(42(71)57-25(3)37(49)67)60-40(69)28(11-7-16-53-45(50)51)58-39(68)27(10-5-6-14-46)59-41(70)29-12-8-18-62(29)31(64)20-52-15-9-17-61(19-13-26(47)44(72)73)21-30-34(65)35(66)43(74-30)63-23-56-33-36(48)54-22-55-38(33)63/h22-30,32,34-35,43,52,65-66H,4-21,46-47H2,1-3H3,(H2,49,67)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,72,73)(H2,48,54,55)(H4,50,51,53)/t24-,25-,26-,27-,28-,29-,30+,32-,34+,35+,43+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 30 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542789
PNG
(CHEMBL4647726)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C45H78N18O11/c1-4-24(2)32(42(71)57-25(3)37(49)67)60-40(69)28(11-7-16-53-45(50)51)58-39(68)27(10-5-6-14-46)59-41(70)29-12-8-18-62(29)31(64)20-52-15-9-17-61(19-13-26(47)44(72)73)21-30-34(65)35(66)43(74-30)63-23-56-33-36(48)54-22-55-38(33)63/h22-30,32,34-35,43,52,65-66H,4-21,46-47H2,1-3H3,(H2,49,67)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,72,73)(H2,48,54,55)(H4,50,51,53)/t24-,25-,26-,27-,28-,29-,30+,32-,34+,35+,43+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 90 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
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
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542788
PNG
(CHEMBL4645959)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C44H76N18O11/c1-4-23(2)31(41(70)56-24(3)36(48)66)59-39(68)27(10-7-14-52-44(49)50)57-38(67)26(9-5-6-13-45)58-40(69)28-11-8-16-61(28)30(63)19-51-15-18-60(17-12-25(46)43(71)72)20-29-33(64)34(65)42(73-29)62-22-55-32-35(47)53-21-54-37(32)62/h21-29,31,33-34,42,51,64-65H,4-20,45-46H2,1-3H3,(H2,48,66)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,71,72)(H2,47,53,54)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,31-,33+,34+,42+/m0/s1
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4.90n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 90 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542788
PNG
(CHEMBL4645959)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C44H76N18O11/c1-4-23(2)31(41(70)56-24(3)36(48)66)59-39(68)27(10-7-14-52-44(49)50)57-38(67)26(9-5-6-13-45)58-40(69)28-11-8-16-61(28)30(63)19-51-15-18-60(17-12-25(46)43(71)72)20-29-33(64)34(65)42(73-29)62-22-55-32-35(47)53-21-54-37(32)62/h21-29,31,33-34,42,51,64-65H,4-20,45-46H2,1-3H3,(H2,48,66)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,71,72)(H2,47,53,54)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,31-,33+,34+,42+/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 120 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence ...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542788
PNG
(CHEMBL4645959)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C44H76N18O11/c1-4-23(2)31(41(70)56-24(3)36(48)66)59-39(68)27(10-7-14-52-44(49)50)57-38(67)26(9-5-6-13-45)58-40(69)28-11-8-16-61(28)30(63)19-51-15-18-60(17-12-25(46)43(71)72)20-29-33(64)34(65)42(73-29)62-22-55-32-35(47)53-21-54-37(32)62/h21-29,31,33-34,42,51,64-65H,4-20,45-46H2,1-3H3,(H2,48,66)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,71,72)(H2,47,53,54)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,31-,33+,34+,42+/m0/s1
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6.80n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 30 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
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
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542788
PNG
(CHEMBL4645959)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C44H76N18O11/c1-4-23(2)31(41(70)56-24(3)36(48)66)59-39(68)27(10-7-14-52-44(49)50)57-38(67)26(9-5-6-13-45)58-40(69)28-11-8-16-61(28)30(63)19-51-15-18-60(17-12-25(46)43(71)72)20-29-33(64)34(65)42(73-29)62-22-55-32-35(47)53-21-54-37(32)62/h21-29,31,33-34,42,51,64-65H,4-20,45-46H2,1-3H3,(H2,48,66)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,71,72)(H2,47,53,54)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,31-,33+,34+,42+/m0/s1
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8.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 60 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542790
PNG
(CHEMBL4647584)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C46H80N18O11/c1-4-25(2)33(43(72)58-26(3)38(50)68)61-41(70)29(12-9-17-54-46(51)52)59-40(69)28(11-5-6-15-47)60-42(71)30-13-10-19-63(30)32(65)21-53-16-7-8-18-62(20-14-27(48)45(73)74)22-31-35(66)36(67)44(75-31)64-24-57-34-37(49)55-23-56-39(34)64/h23-31,33,35-36,44,53,66-67H,4-22,47-48H2,1-3H3,(H2,50,68)(H,58,72)(H,59,69)(H,60,71)(H,61,70)(H,73,74)(H2,49,55,56)(H4,51,52,54)/t25-,26-,27-,28-,29-,30-,31+,33-,35+,36+,44+/m0/s1
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15n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
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
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50523489
PNG
(CHEMBL4518093)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C48H82N18O11/c1-4-26(2)34(44(73)59-27(3)39(52)69)62-42(71)30(12-7-17-55-48(53)54)60-41(70)29(11-5-6-16-49)61-43(72)31-13-9-21-65(31)45(74)32-14-8-19-64(32)20-10-18-63(22-15-28(50)47(75)76)23-33-36(67)37(68)46(77-33)66-25-58-35-38(51)56-24-57-40(35)66/h24-34,36-37,46,67-68H,4-23,49-50H2,1-3H3,(H2,52,69)(H,59,73)(H,60,70)(H,61,72)(H,62,71)(H,75,76)(H2,51,56,57)(H4,53,54,55)/t26-,27-,28-,29-,30-,31-,32-,33+,34-,36+,37+,46+/m0/s1
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39n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cel...


J Med Chem 62: 3773-3779 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00206
BindingDB Entry DOI: 10.7270/Q2VM4GPV
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542789
PNG
(CHEMBL4647726)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C45H78N18O11/c1-4-24(2)32(42(71)57-25(3)37(49)67)60-40(69)28(11-7-16-53-45(50)51)58-39(68)27(10-5-6-14-46)59-41(70)29-12-8-18-62(29)31(64)20-52-15-9-17-61(19-13-26(47)44(72)73)21-30-34(65)35(66)43(74-30)63-23-56-33-36(48)54-22-55-38(33)63/h22-30,32,34-35,43,52,65-66H,4-21,46-47H2,1-3H3,(H2,49,67)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,72,73)(H2,48,54,55)(H4,50,51,53)/t24-,25-,26-,27-,28-,29-,30+,32-,34+,35+,43+/m0/s1
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41n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
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
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50542788
PNG
(CHEMBL4645959)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C44H76N18O11/c1-4-23(2)31(41(70)56-24(3)36(48)66)59-39(68)27(10-7-14-52-44(49)50)57-38(67)26(9-5-6-13-45)58-40(69)28-11-8-16-61(28)30(63)19-51-15-18-60(17-12-25(46)43(71)72)20-29-33(64)34(65)42(73-29)62-22-55-32-35(47)53-21-54-37(32)62/h21-29,31,33-34,42,51,64-65H,4-20,45-46H2,1-3H3,(H2,48,66)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,71,72)(H2,47,53,54)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,31-,33+,34+,42+/m0/s1
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99n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...


J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50523491
PNG
(CHEMBL4475410)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C39H66N16O9/c40-12-2-1-7-24(34(59)50-23(32(43)58)8-3-13-46-39(44)45)51-35(60)25-9-5-17-54(25)36(61)26-10-4-15-53(26)16-6-14-52(18-11-22(41)38(62)63)19-27-29(56)30(57)37(64-27)55-21-49-28-31(42)47-20-48-33(28)55/h20-27,29-30,37,56-57H,1-19,40-41H2,(H2,43,58)(H,50,59)(H,51,60)(H,62,63)(H2,42,47,48)(H4,44,45,46)/t22-,23-,24-,25-,26-,27+,29+,30+,37+/m0/s1
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103n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cel...


J Med Chem 62: 3773-3779 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00206
BindingDB Entry DOI: 10.7270/Q2VM4GPV
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50523490
PNG
(CHEMBL4575245)
Show SMILES N[C@@H](CCN(CCCN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)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/C48H83N23O12/c49-25(45(81)82)12-20-68(21-32-34(73)35(74)44(83-32)71-24-63-33-36(50)61-23-62-38(33)71)16-6-18-69-17-4-11-31(69)43(80)70-19-5-10-30(70)42(79)66-28(9-3-15-60-48(56)57)40(77)64-26(7-1-13-58-46(52)53)39(76)65-27(8-2-14-59-47(54)55)41(78)67-29(22-72)37(51)75/h23-32,34-35,44,72-74H,1-22,49H2,(H2,51,75)(H,64,77)(H,65,76)(H,66,79)(H,67,78)(H,81,82)(H2,50,61,62)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t25-,26-,27-,28-,29-,30-,31-,32+,34+,35+,44+/m0/s1
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121n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cel...


J Med Chem 62: 3773-3779 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00206
BindingDB Entry DOI: 10.7270/Q2VM4GPV
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
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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
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50506002
PNG
(CHEMBL4437502)
Show SMILES N[C@@H](CCCN(CCCCc1cccc(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/C26H36N8O6/c27-17(26(38)39)8-4-10-33(9-2-1-5-15-6-3-7-16(11-15)23(29)37)12-18-20(35)21(36)25(40-18)34-14-32-19-22(28)30-13-31-24(19)34/h3,6-7,11,13-14,17-18,20-21,25,35-36H,1-2,4-5,8-10,12,27H2,(H2,29,37)(H,38,39)(H2,28,30,31)/t17-,18+,20+,21+,25+/m0/s1
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540n/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))
BDBM50506013
PNG
(CHEMBL4557645)
Show SMILES N[C@@H](CCN(CCCCc1cccc(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/C25H34N8O6/c26-16(25(37)38)7-9-32(8-2-1-4-14-5-3-6-15(10-14)22(28)36)11-17-19(34)20(35)24(39-17)33-13-31-18-21(27)29-12-30-23(18)33/h3,5-6,10,12-13,16-17,19-20,24,34-35H,1-2,4,7-9,11,26H2,(H2,28,36)(H,37,38)(H2,27,29,30)/t16-,17+,19+,20+,24+/m0/s1
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840n/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))
BDBM50506005
PNG
(CHEMBL4517536)
Show SMILES N[C@@H](CCCN(CCCc1cccc2ccccc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C28H35N7O5/c29-20(28(38)39)11-5-13-34(12-4-9-18-8-3-7-17-6-1-2-10-19(17)18)14-21-23(36)24(37)27(40-21)35-16-33-22-25(30)31-15-32-26(22)35/h1-3,6-8,10,15-16,20-21,23-24,27,36-37H,4-5,9,11-14,29H2,(H,38,39)(H2,30,31,32)/t20-,21+,23+,24+,27+/m0/s1
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1.10E+3n/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))
BDBM50506004
PNG
(CHEMBL4542138)
Show SMILES N[C@@H](CCCN(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/C25H34N8O6/c26-16(25(37)38)7-3-9-32(8-2-5-14-4-1-6-15(10-14)22(28)36)11-17-19(34)20(35)24(39-17)33-13-31-18-21(27)29-12-30-23(18)33/h1,4,6,10,12-13,16-17,19-20,24,34-35H,2-3,5,7-9,11,26H2,(H2,28,36)(H,37,38)(H2,27,29,30)/t16-,17+,19+,20+,24+/m0/s1
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3.00E+3n/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))
BDBM50506010
PNG
(CHEMBL4467665)
Show SMILES NC(=O)c1cccc(c1)C#CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C20H21N7O4/c21-17-14-19(25-9-24-17)27(10-26-14)20-16(29)15(28)13(31-20)8-23-6-2-4-11-3-1-5-12(7-11)18(22)30/h1,3,5,7,9-10,13,15-16,20,23,28-29H,6,8H2,(H2,22,30)(H2,21,24,25)/t13-,15-,16-,20-/m1/s1
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3.00E+3n/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))
BDBM50506006
PNG
(CHEMBL4454317)
Show SMILES N[C@@H](CCN(CCCc1ccc2ccccc2c1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C27H33N7O5/c28-19(27(37)38)9-11-33(10-3-4-16-7-8-17-5-1-2-6-18(17)12-16)13-20-22(35)23(36)26(39-20)34-15-32-21-24(29)30-14-31-25(21)34/h1-2,5-8,12,14-15,19-20,22-23,26,35-36H,3-4,9-11,13,28H2,(H,37,38)(H2,29,30,31)/t19-,20+,22+,23+,26+/m0/s1
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4.00E+3n/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))
BDBM50247635
PNG
(CHEMBL4100002)
Show SMILES N[C@@H](CCN(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/C23H30N8O6/c24-14(23(35)36)5-7-30(6-4-12-2-1-3-13(8-12)20(26)34)9-15-17(32)18(33)22(37-15)31-11-29-16-19(25)27-10-28-21(16)31/h1-3,8,10-11,14-15,17-18,22,32-33H,4-7,9,24H2,(H2,26,34)(H,35,36)(H2,25,27,28)/t14-,15+,17+,18+,22+/m0/s1
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1.00E+4n/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))
BDBM50506001
PNG
(CHEMBL4581026)
Show SMILES N[C@@H](CCN(CCCc1cccc2ccccc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C27H33N7O5/c28-19(27(37)38)10-12-33(11-4-8-17-7-3-6-16-5-1-2-9-18(16)17)13-20-22(35)23(36)26(39-20)34-15-32-21-24(29)30-14-31-25(21)34/h1-3,5-7,9,14-15,19-20,22-23,26,35-36H,4,8,10-13,28H2,(H,37,38)(H2,29,30,31)/t19-,20+,22+,23+,26+/m0/s1
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1.18E+4n/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))
BDBM50506014
PNG
(CHEMBL4458772)
Show SMILES N[C@@H](CCN(CCc1ccc2ccccc2c1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C26H31N7O5/c27-18(26(36)37)8-10-32(9-7-15-5-6-16-3-1-2-4-17(16)11-15)12-19-21(34)22(35)25(38-19)33-14-31-20-23(28)29-13-30-24(20)33/h1-6,11,13-14,18-19,21-22,25,34-35H,7-10,12,27H2,(H,36,37)(H2,28,29,30)/t18-,19+,21+,22+,25+/m0/s1
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2.73E+4n/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))
BDBM50506007
PNG
(CHEMBL4572902)
Show SMILES COC(=O)c1cccc(CCCN(CC[C@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c1 |r|
Show InChI InChI=1S/C25H33N7O7/c1-38-25(37)15-6-2-4-14(10-15)5-3-8-31(9-7-16(26)24(35)36)11-17-19(33)20(34)23(39-17)32-13-30-18-21(27)28-12-29-22(18)32/h2,4,6,10,12-13,16-17,19-20,23,33-34H,3,5,7-9,11,26H2,1H3,(H,35,36)(H2,27,28,29)/t16-,17+,19+,20+,23+/m0/s1
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2.80E+4n/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))
BDBM50506012
PNG
(CHEMBL4561228)
Show SMILES N[C@@H](CCCN(CCCc1ccc2ccccc2c1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C28H35N7O5/c29-20(28(38)39)8-4-12-34(11-3-5-17-9-10-18-6-1-2-7-19(18)13-17)14-21-23(36)24(37)27(40-21)35-16-33-22-25(30)31-15-32-26(22)35/h1-2,6-7,9-10,13,15-16,20-21,23-24,27,36-37H,3-5,8,11-12,14,29H2,(H,38,39)(H2,30,31,32)/t20-,21+,23+,24+,27+/m0/s1
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3.33E+4n/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))
BDBM50106187
PNG
(Benzenecarboxamide | Benzoic acid amide | Benzoyla...)
Show SMILES NC(=O)c1ccccc1
Show InChI InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
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>1.00E+5n/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
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50560065
PNG
(CHEMBL4777235)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
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n/an/a 0n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cel...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00689
BindingDB Entry DOI: 10.7270/Q24M988C
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase


(Mus musculus)
BDBM50607111
PNG
(CHEMBL5218807)
Show SMILES Cc1c(Br)cc(NC(=O)NS(O)(=O)=O)cc1Br
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01143
BindingDB Entry DOI: 10.7270/Q2BK1HGF
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase


(Rattus norvegicus)
BDBM50607111
PNG
(CHEMBL5218807)
Show SMILES Cc1c(Br)cc(NC(=O)NS(O)(=O)=O)cc1Br
PDB
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01143
BindingDB Entry DOI: 10.7270/Q2BK1HGF
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase


(Homo sapiens (Human))
BDBM50607111
PNG
(CHEMBL5218807)
Show SMILES Cc1c(Br)cc(NC(=O)NS(O)(=O)=O)cc1Br
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01143
BindingDB Entry DOI: 10.7270/Q2BK1HGF
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase


(Homo sapiens (Human))
BDBM50607137
PNG
(CHEMBL5219822)
Show SMILES N.OS(=O)(=O)NC(=O)Nc1ccc(N2CCOCC2)c(Br)c1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01143
BindingDB Entry DOI: 10.7270/Q2BK1HGF
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)
BDBM50523489
PNG
(CHEMBL4518093)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C48H82N18O11/c1-4-26(2)34(44(73)59-27(3)39(52)69)62-42(71)30(12-7-17-55-48(53)54)60-41(70)29(11-5-6-16-49)61-43(72)31-13-9-21-65(31)45(74)32-14-8-19-64(32)20-10-18-63(22-15-28(50)47(75)76)23-33-36(67)37(68)46(77-33)66-25-58-35-38(51)56-24-57-40(35)66/h24-34,36-37,46,67-68H,4-23,49-50H2,1-3H3,(H2,52,69)(H,59,73)(H,60,70)(H,61,72)(H,62,71)(H,75,76)(H2,51,56,57)(H4,53,54,55)/t26-,27-,28-,29-,30-,31-,32-,33+,34-,36+,37+,46+/m0/s1
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cel...


J Med Chem 62: 3773-3779 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00206
BindingDB Entry DOI: 10.7270/Q2VM4GPV
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase


(Rattus norvegicus)
BDBM50607112
PNG
(CHEMBL5220114)
Show SMILES OS(=O)(=O)CC(=O)Nc1ccc(N2CCOCC2)c(Br)c1
PDB
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01143
BindingDB Entry DOI: 10.7270/Q2BK1HGF
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase


(Mus musculus)
BDBM50607112
PNG
(CHEMBL5220114)
Show SMILES OS(=O)(=O)CC(=O)Nc1ccc(N2CCOCC2)c(Br)c1
PDB

UniProtKB/SwissProt

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01143
BindingDB Entry DOI: 10.7270/Q2BK1HGF
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase


(Homo sapiens (Human))
BDBM50607138
PNG
(CHEMBL5218783)
Show SMILES N.OS(=O)(=O)NC(=O)Nc1nccs1
PDB

UniProtKB/SwissProt

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01143
BindingDB Entry DOI: 10.7270/Q2BK1HGF
More data for this
Ligand-Target Pair
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