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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Catechol O-methyltransferase' and Ligand = 'BDBM84488'   
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
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM84488
PNG
(Bi-substrate Inhibitor, 1n)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(=O)C2CCCCC2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C26H30N5O8/c27-23-18-25(30-11-29-23)39(12-31-18)26-22(36)21(35)17(38-26)7-4-8-28-24(37)15-9-14(10-16(32)20(15)34)19(33)13-5-2-1-3-6-13/h4,7,9-13,17,21-22,26,32,34-36H,1-3,5-6,8H2,(H,28,37)(H2,27,29,30)/b7-4+/t17-,21-,22-,26+/m1/s1
PDB
MMDB

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Similars
Article
PubMed
n/an/a 83n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...

Chembiochem 5: 1270-4 (2004)


Article DOI: 10.1002/cbic.200400084
BindingDB Entry DOI: 10.7270/Q2V40SR4
More data for this
Ligand-Target Pair