BindingDB logo
myBDB logout

BDBM50128039 CHEMBL66595::{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-1-isobutyl-pentylcarbamoyl]-3-methylsulfanyl-propyl}-carbamic acid tert-butyl ester::{1-[4-(1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-1-isobutyl-pentylcarbamoyl]-3-methylsulfanyl-propyl}-carbamic acid tert-butyl ester

SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1

InChI Key: InChIKey=QFTDPCREZCGEQF-SVIXXHIISA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50128039   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128039
PNG
(CHEMBL66595 | {1-[(S)-4-(1-Benzylcarbamoyl-2-methy...)
Show SMILES CSCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C32H54N4O6S/c1-20(2)17-25(34-29(39)24(15-16-43-9)35-31(41)42-32(6,7)8)26(37)18-22(5)28(38)36-27(21(3)4)30(40)33-19-23-13-11-10-12-14-23/h10-14,20-22,24-27,37H,15-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)/t22?,24?,25-,26?,27?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.81E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128039
PNG
(CHEMBL66595 | {1-[(S)-4-(1-Benzylcarbamoyl-2-methy...)
Show SMILES CSCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C32H54N4O6S/c1-20(2)17-25(34-29(39)24(15-16-43-9)35-31(41)42-32(6,7)8)26(37)18-22(5)28(38)36-27(21(3)4)30(40)33-19-23-13-11-10-12-14-23/h10-14,20-22,24-27,37H,15-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)/t22?,24?,25-,26?,27?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.81E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair