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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50094978'   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50094978
PNG
(CHEMBL3589001)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r|
Show InChI InChI=1/C62H91N11O21/c1-30(2)23-41(67-61(93)46(29-51(83)84)71-59(91)43(24-31(3)4)69-56(88)39(65-35(9)74)19-21-48(77)78)47(76)25-33(7)54(86)73-52(32(5)6)62(94)72-45(26-36-13-11-10-12-14-36)60(92)70-44(27-37-15-17-38(75)18-16-37)58(90)64-34(8)55(87)66-40(20-22-49(79)80)57(89)68-42(53(63)85)28-50(81)82/h10-18,30-34,39-47,52,75-76H,19-29H2,1-9H3,(H2,63,85)(H,64,90)(H,65,74)(H,66,87)(H,67,93)(H,68,89)(H,69,88)(H,70,92)(H,71,91)(H,72,94)(H,73,86)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t33-,34+,39+,40+,41+,42+,43+,44+,45+,46+,47+,52+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



Instituto de Biologia Experimental e Tecnol£gica

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis


J Med Chem 58: 5408-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ
More data for this
Ligand-Target Pair