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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 = 'BDBM50108527'   
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))
BDBM50108527
PNG
(CHEMBL426153 | 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](Cc1cnc[nH]1)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/C90H142N26O34/c1-10-41(5)69(115-82(142)57(35-61(93)121)110-84(144)67(94)44(8)118)86(146)104-48(20-15-16-30-91)75(135)116-71(45(9)119)88(148)105-50(23-27-63(124)125)73(133)102-52(25-29-65(128)129)77(137)114-70(42(6)11-2)87(147)112-59(38-117)83(143)103-51(24-28-64(126)127)76(136)113-68(40(3)4)85(145)111-56(34-60(92)120)81(141)108-55(33-47-37-97-39-99-47)80(140)109-58(36-66(130)131)78(138)100-43(7)72(132)101-49(22-26-62(122)123)74(134)107-54(32-46-18-13-12-14-19-46)79(139)106-53(89(149)150)21-17-31-98-90(95)96/h12-14,18-19,37,39-45,48-59,67-71,117-119H,10-11,15-17,20-36,38,91,94H2,1-9H3,(H2,92,120)(H2,93,121)(H,97,99)(H,100,138)(H,101,132)(H,102,133)(H,103,143)(H,104,146)(H,105,148)(H,106,139)(H,107,134)(H,108,141)(H,109,140)(H,110,144)(H,111,145)(H,112,147)(H,113,136)(H,114,137)(H,115,142)(H,116,135)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,149,150)(H4,95,96,98)/t41-,42-,43-,44+,45+,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
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
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)


Article DOI: 10.1021/jm0155695
BindingDB Entry DOI: 10.7270/Q23F4QC5
More data for this
Ligand-Target Pair