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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 = 'BDBM50108529'   
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))
BDBM50108529
PNG
(CHEMBL437425 | NH2-Thr-Asn-Ile-Lys-Thr-Glu-Glu-Ile...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C90H146N24O34/c1-12-42(7)69(113-82(140)57(37-61(93)119)108-84(142)67(94)45(10)116)86(144)102-48(22-17-18-32-91)75(133)114-71(46(11)117)88(146)103-50(25-29-63(122)123)73(131)100-52(27-31-65(126)127)77(135)112-70(43(8)13-2)87(145)110-59(39-115)83(141)101-51(26-30-64(124)125)76(134)111-68(41(5)6)85(143)109-56(36-60(92)118)81(139)105-54(34-40(3)4)79(137)107-58(38-66(128)129)78(136)98-44(9)72(130)99-49(24-28-62(120)121)74(132)106-55(35-47-20-15-14-16-21-47)80(138)104-53(89(147)148)23-19-33-97-90(95)96/h14-16,20-21,40-46,48-59,67-71,115-117H,12-13,17-19,22-39,91,94H2,1-11H3,(H2,92,118)(H2,93,119)(H,98,136)(H,99,130)(H,100,131)(H,101,141)(H,102,144)(H,103,146)(H,104,138)(H,105,139)(H,106,132)(H,107,137)(H,108,142)(H,109,143)(H,110,145)(H,111,134)(H,112,135)(H,113,140)(H,114,133)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,147,148)(H4,95,96,97)/t42-,43-,44-,45+,46+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,67-,68-,69-,70-,71-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay


J Med Chem 45: 259-62 (2002)


BindingDB Entry DOI: 10.7270/Q23F4QC5
More data for this
Ligand-Target Pair