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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)[C@@H](CC(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=XHCUZDCYMWAJBU-NYKIUJHCSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50150691   
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))		BDBM50150691
PNG
(311951 | CHEMBL437635)
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)[C@@H](CC(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/C82H141N15O19/c1-32-48(15)59(87-64(101)55(44(7)8)85-65(102)56(45(9)10)90-71(108)78(21,22)93-53(98)40-83-63(100)54(43(5)6)89-72(109)79(23,24)94-62(99)52(39-42(3)4)84-76(113)116-77(18,19)20)69(106)96-81(27,28)74(111)92-61(50(17)115-41-51-37-35-34-36-38-51)67(104)86-58(47(13)14)68(105)95-80(25,26)73(110)91-57(46(11)12)66(103)88-60(49(16)33-2)70(107)97-82(29,30)75(112)114-31/h34-38,42-50,52,54-61H,32-33,39-41H2,1-31H3,(H,83,100)(H,84,113)(H,85,102)(H,86,104)(H,87,101)(H,88,103)(H,89,109)(H,90,108)(H,91,110)(H,92,111)(H,93,98)(H,94,99)(H,95,105)(H,96,106)(H,97,107)/t48-,49-,50+,52-,54-,55-,56-,57-,58-,59-,60-,61-/m1/s1
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KEGG

UniProtKB/SwissProt

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n/an/a 16n/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