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SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC

InChI Key: InChIKey=IWSJAYHORZHYEM-KFBHXPCZSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50410183   
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
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2


(Homo sapiens (Human))		BDBM50410183
PNG
(CHEMBL2096801)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C76H130N14O18/c1-30-44(13)54(80-58(93)50(40(5)6)78-59(94)51(41(7)8)83-65(100)72(19,20)86-48(91)37-77-57(92)49(39(3)4)82-68(103)75(25,26)90-70(105)108-71(16,17)18)63(98)88-74(23,24)67(102)85-56(46(15)107-38-47-35-33-32-34-36-47)61(96)79-53(43(11)12)62(97)87-73(21,22)66(101)84-52(42(9)10)60(95)81-55(45(14)31-2)64(99)89-76(27,28)69(104)106-29/h32-36,39-46,49-56H,30-31,37-38H2,1-29H3,(H,77,92)(H,78,94)(H,79,96)(H,80,93)(H,81,95)(H,82,103)(H,83,100)(H,84,101)(H,85,102)(H,86,91)(H,87,97)(H,88,98)(H,89,99)(H,90,105)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
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KEGG

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Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter

J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair