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PDB code 2ONY

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits 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

  (282/282 = 100%)
(Homo sapiens (Human))
BDBM50061310
PNG
(1,2,3,4-Tetrahydro-isoquinoline-7-sulfonic acid (4...)
Show SMILES Clc1ccc(NS(=O)(=O)c2ccc3CCNCc3c2)cc1
Show InChI InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
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210n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of wild type human PNMT


J Med Chem 50: 4845-53 (2007)


Article DOI: 10.1021/jm0703385
BindingDB Entry DOI: 10.7270/Q2ZC82KK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM50061310
PNG
(1,2,3,4-Tetrahydro-isoquinoline-7-sulfonic acid (4...)
Show SMILES Clc1ccc(NS(=O)(=O)c2ccc3CCNCc3c2)cc1
Show InChI InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
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2.60E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)


J Med Chem 42: 118-34 (1999)


Article DOI: 10.1021/jm980429p
BindingDB Entry DOI: 10.7270/Q2K35VBN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM50061310
PNG
(1,2,3,4-Tetrahydro-isoquinoline-7-sulfonic acid (4...)
Show SMILES Clc1ccc(NS(=O)(=O)c2ccc3CCNCc3c2)cc1
Show InChI InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
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2.60E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethanolamine N-methyltransferase (PNMT)


J Med Chem 40: 3997-4005 (1998)


Article DOI: 10.1021/jm960235e
BindingDB Entry DOI: 10.7270/Q2B27TDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(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)


Article DOI: 10.1021/jm00382a016
BindingDB Entry DOI: 10.7270/Q2WM1DZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output