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BDBM84476 Bi-substrate Inhibitor, 1b

SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccc(F)cc2)[C@@H](O)[C@H]1O

InChI Key: InChIKey=ZVJYEANPPZFIGJ-ASOGRGDFSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 84476   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))		BDBM84476
PNG
(Bi-substrate Inhibitor, 1b)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccc(F)cc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C25H23FN6O6/c26-14-5-3-12(4-6-14)13-8-15(19(34)16(33)9-13)24(37)28-7-1-2-17-20(35)21(36)25(38-17)32-11-31-18-22(27)29-10-30-23(18)32/h1-6,8-11,17,20-21,25,33-36H,7H2,(H,28,37)(H2,27,29,30)/b2-1+/t17-,20-,21-,25-/m1/s1
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Article
PubMed
n/an/a 21n/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