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PubMed code 3981540

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50026331
PNG
(2-Amino-4-[4-(6-amino-purin-9-yl)-2,3-dihydroxy-cy...)
Show SMILES NC(CCSCC1CC(C(O)C1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)
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7.59E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 478-82 (1985)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50026331
PNG
(2-Amino-4-[4-(6-amino-purin-9-yl)-2,3-dihydroxy-cy...)
Show SMILES NC(CCSCC1CC(C(O)C1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)
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7.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against PNMT


J Med Chem 28: 478-82 (1985)

More data for this
Ligand-Target Pair
Histamine N-methyltransferase


(Homo sapiens (Human))
BDBM50026331
PNG
(2-Amino-4-[4-(6-amino-purin-9-yl)-2,3-dihydroxy-cy...)
Show SMILES NC(CCSCC1CC(C(O)C1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)
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1.04E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 478-82 (1985)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Histamine N-methyltransferase


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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1.05E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 478-82 (1985)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine N-methyltransferase


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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1.81E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against Histamine N-methyl-transferase


J Med Chem 28: 478-82 (1985)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50026333
PNG
(2-Amino-4-[4-(4-amino-imidazo[4,5-c]pyridin-1-yl)-...)
Show SMILES NC(CCSCC1CC(C(O)C1O)n1cnc2c(N)nccc12)C(O)=O
Show InChI InChI=1S/C16H23N5O4S/c17-9(16(24)25)2-4-26-6-8-5-11(14(23)13(8)22)21-7-20-12-10(21)1-3-19-15(12)18/h1,3,7-9,11,13-14,22-23H,2,4-6,17H2,(H2,18,19)(H,24,25)
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2.05E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against PNMT


J Med Chem 28: 478-82 (1985)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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2.90E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 478-82 (1985)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine N-methyltransferase


(Homo sapiens (Human))
BDBM50026331
PNG
(2-Amino-4-[4-(6-amino-purin-9-yl)-2,3-dihydroxy-cy...)
Show SMILES NC(CCSCC1CC(C(O)C1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)
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5.98E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against Histamine N-methyl-transferase


J Med Chem 28: 478-82 (1985)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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6.23E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against PNMT


J Med Chem 28: 478-82 (1985)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%