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BDBM50196732 CHEMBL234762::N-((S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(heptan-4-ylsulfonyl)-1-oxopropan-2-yl)benzamide

SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1

InChI Key: InChIKey=DYJSRBZNIWQLJJ-LBFZIJHGSA-N

Data: 2 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50196732   
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))
BDBM50196732
PNG
(CHEMBL234762 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C36H47F2N3O5S/c1-4-11-31(12-5-2)47(45,46)24-33(41-35(43)28-15-8-7-9-16-28)36(44)40-32(20-27-18-29(37)21-30(38)19-27)34(42)23-39-22-26-14-10-13-25(6-3)17-26/h7-10,13-19,21,31-34,39,42H,4-6,11-12,20,22-24H2,1-3H3,(H,40,44)(H,41,43)/t32-,33+,34+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 495n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50196732
PNG
(CHEMBL234762 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C36H47F2N3O5S/c1-4-11-31(12-5-2)47(45,46)24-33(41-35(43)28-15-8-7-9-16-28)36(44)40-32(20-27-18-29(37)21-30(38)19-27)34(42)23-39-22-26-14-10-13-25(6-3)17-26/h7-10,13-19,21,31-34,39,42H,4-6,11-12,20,22-24H2,1-3H3,(H,40,44)(H,41,43)/t32-,33+,34+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 495n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196732
PNG
(CHEMBL234762 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C36H47F2N3O5S/c1-4-11-31(12-5-2)47(45,46)24-33(41-35(43)28-15-8-7-9-16-28)36(44)40-32(20-27-18-29(37)21-30(38)19-27)34(42)23-39-22-26-14-10-13-25(6-3)17-26/h7-10,13-19,21,31-34,39,42H,4-6,11-12,20,22-24H2,1-3H3,(H,40,44)(H,41,43)/t32-,33+,34+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 14n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE expressed in HEK293 cells


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair