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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2' and Ligand = 'BDBM50150689'   
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
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2


(Homo sapiens (Human))		BDBM50150689
PNG
(311952 | CHEMBL411599)
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)CNC(=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/C84H144N16O20/c1-32-49(15)61(90-66(105)57(45(7)8)88-67(106)58(46(9)10)93-73(112)80(21,22)96-55(102)41-85-65(104)56(44(5)6)92-74(113)81(23,24)97-64(103)53(39-43(3)4)87-54(101)40-86-78(117)120-79(18,19)20)71(110)99-83(27,28)76(115)95-63(51(17)119-42-52-37-35-34-36-38-52)69(108)89-60(48(13)14)70(109)98-82(25,26)75(114)94-59(47(11)12)68(107)91-62(50(16)33-2)72(111)100-84(29,30)77(116)118-31/h34-38,43-51,53,56-63H,32-33,39-42H2,1-31H3,(H,85,104)(H,86,117)(H,87,101)(H,88,106)(H,89,108)(H,90,105)(H,91,107)(H,92,113)(H,93,112)(H,94,114)(H,95,115)(H,96,102)(H,97,103)(H,98,109)(H,99,110)(H,100,111)/t49-,50-,51+,53-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1
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KEGG

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Article
PubMed
n/an/a 26n/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