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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50016984   
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
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598881
PNG
(CHEMBL5194905)
Show SMILES Cc1cc(CN)n(n1)[C@H]1C[C@@H](N(C1)C(=O)c1cnc2[nH]c(C)cc2c1)c1cc2cc(C)ccc2n1Cc1ccc(Cl)cc1 |r|
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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598880
PNG
(CHEMBL5187248)
Show SMILES Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[C@H]1C[C@@H](CN1C(=O)c1cnc2[nH]ccc2c1)n1ccnc1CN |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598878
PNG
(CHEMBL5174146)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)CN(CCCCCC)C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC2=O)C(=O)NCC(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598882
PNG
(CHEMBL5178360)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)CN(CCCCCC)C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC2=O)C(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598884
PNG
(CHEMBL5191549)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)CN(CCCCCC)C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC2=O)C(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598889
PNG
(CHEMBL5186497)
Show SMILES CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(cc2)C(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC1=O)C(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598891
PNG
(CHEMBL5200510)
Show SMILES Cc1ccc2n(Cc3ccc(Cl)cc3)c(nc2c1)[C@H]1C[C@@H](CN1C(=O)c1cnc2[nH]ccc2c1)n1ccnc1CN |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598881
PNG
(CHEMBL5194905)
Show SMILES Cc1cc(CN)n(n1)[C@H]1C[C@@H](N(C1)C(=O)c1cnc2[nH]c(C)cc2c1)c1cc2cc(C)ccc2n1Cc1ccc(Cl)cc1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598883
PNG
(CHEMBL5182917)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)CN(CCCCCC)C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)C(N)=O)NC(=O)[C@H](C)NC(=O)CSC[C@H](NC2=O)C(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens (Human))
BDBM50378739
PNG
(SINEFUNGIN | jm2c00120, Sinefungin)
Show SMILES N[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/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50378739
PNG
(SINEFUNGIN | jm2c00120, Sinefungin)
Show SMILES N[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/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598880
PNG
(CHEMBL5187248)
Show SMILES Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[C@H]1C[C@@H](CN1C(=O)c1cnc2[nH]ccc2c1)n1ccnc1CN |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598892
PNG
(CHEMBL5192383)
Show SMILES CCCCCCN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598890
PNG
(CHEMBL5170537)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)CN(C)C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC2=O)C(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598891
PNG
(CHEMBL5200510)
Show SMILES Cc1ccc2n(Cc3ccc(Cl)cc3)c(nc2c1)[C@H]1C[C@@H](CN1C(=O)c1cnc2[nH]ccc2c1)n1ccnc1CN |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598886
PNG
(CHEMBL5202309)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)CN(CCCCCC)C(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC2=O)C(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598879
PNG
(CHEMBL5188980)
Show SMILES NCc1nccn1[C@H]1C[C@@H](N(C1)C(=O)c1cnc2[nH]ccc2c1)c1nc2ccccc2n1Cc1ccccc1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598878
PNG
(CHEMBL5174146)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)CN(CCCCCC)C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC2=O)C(=O)NCC(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598888
PNG
(CHEMBL5182413)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](C)NC(=O)CN(CCCCCC)C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC2=O)C(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens (Human))
BDBM50598880
PNG
(CHEMBL5187248)
Show SMILES Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[C@H]1C[C@@H](CN1C(=O)c1cnc2[nH]ccc2c1)n1ccnc1CN |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens (Human))
BDBM50598879
PNG
(CHEMBL5188980)
Show SMILES NCc1nccn1[C@H]1C[C@@H](N(C1)C(=O)c1cnc2[nH]ccc2c1)c1nc2ccccc2n1Cc1ccccc1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50378739
PNG
(SINEFUNGIN | jm2c00120, Sinefungin)
Show SMILES N[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/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598887
PNG
(CHEMBL5172479)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC2=O)C(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens (Human))
BDBM50598881
PNG
(CHEMBL5194905)
Show SMILES Cc1cc(CN)n(n1)[C@H]1C[C@@H](N(C1)C(=O)c1cnc2[nH]c(C)cc2c1)c1cc2cc(C)ccc2n1Cc1ccc(Cl)cc1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598885
PNG
(CHEMBL5201180)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)CN(CCCCCC)C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(cc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC2=O)C(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens (Human))
BDBM50598878
PNG
(CHEMBL5174146)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)CN(CCCCCC)C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC2=O)C(=O)NCC(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase


(Homo sapiens (Human))
BDBM50598879
PNG
(CHEMBL5188980)
Show SMILES NCc1nccn1[C@H]1C[C@@H](N(C1)C(=O)c1cnc2[nH]ccc2c1)c1nc2ccccc2n1Cc1ccccc1 |r|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00919
BindingDB Entry DOI: 10.7270/Q2KS6WJ1
More data for this
Ligand-Target Pair