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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Phosphoethanolamine N-methyltransferase'   
Target
(Institution)
LigandTarget
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
Phosphoethanolamine N-methyltransferase


(Plasmodium falciparum)
BDBM50149893
PNG
(4-(6-Methoxy-quinolin-8-ylamino)-pentyl-ammonium |...)
Show SMILES COc1cc(NC(C)CCC[NH3+])c2ncccc2c1
Show InChI InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/p+1
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PC cid
PC sid
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Article
PubMed
n/an/a 4.60E+5n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum phosphoethanolamine methyltransferase using phospethanolamine as substrate by radiochemical assay in presence of ...


Bioorg Med Chem Lett 22: 4990-3 (2012)

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


(Plasmodium falciparum)
BDBM22985
PNG
(Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...)
Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
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KEGG
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Article
PubMed
n/an/a 5.54E+5n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum phosphoethanolamine methyltransferase using phospethanolamine as substrate by radiochemical assay in presence of ...


Bioorg Med Chem Lett 22: 4990-3 (2012)

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


(Plasmodium falciparum)
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

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AffyNet 
PDB
Article
PubMed
n/an/a 1.35E+6n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum phosphoethanolamine methyltransferase using phospethanolamine as substrate by radiochemical assay in presence of ...


Bioorg Med Chem Lett 22: 4990-3 (2012)

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