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BDBM16267 (2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7S,12E)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclopentadec-12-en-7-yl]formamido}octanamide::amide-urethane derived inhibitor 3b

SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC\C=C\CCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1

InChI Key: InChIKey=VOTLCZDTSRJJKN-VVQGIFFESA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 16267   
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
Beta-secretase 1


(Homo sapiens (Human))		BDBM16267
PNG
((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC\C=C\CCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r,t:14|
Show InChI InChI=1S/C37H58N6O8/c1-22(2)18-27(29(44)19-25(7)33(46)42-31(23(3)4)35(48)39-21-26-14-10-8-11-15-26)40-34(47)28-20-30(45)38-16-12-9-13-17-51-37(50)43-32(24(5)6)36(49)41-28/h8-12,14-15,22-25,27-29,31-32,44H,13,16-21H2,1-7H3,(H,38,45)(H,39,48)(H,40,47)(H,41,49)(H,42,46)(H,43,50)/b12-9+/t25-,27+,28+,29+,31+,32+/m1/s1
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Similars
Article
PubMed
 28.4 -10.7n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

Bioorg Med Chem Lett 15: 15-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.084
BindingDB Entry DOI: 10.7270/Q2ZC814B
More data for this
Ligand-Target Pair