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BDBM50196747 CHEMBL266566::N-((S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(heptan-4-ylsulfonyl)-1-oxopropan-2-yl)-3-hydroxybenzamide

SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1

InChI Key: InChIKey=QDADLDKSQPFWPK-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
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50196747   
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))
BDBM50196747
PNG
(CHEMBL266566 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C36H47F2N3O6S/c1-4-9-31(10-5-2)48(46,47)23-33(41-35(44)27-13-8-14-30(42)19-27)36(45)40-32(18-26-16-28(37)20-29(38)17-26)34(43)22-39-21-25-12-7-11-24(6-3)15-25/h7-8,11-17,19-20,31-34,39,42-43H,4-6,9-10,18,21-23H2,1-3H3,(H,40,45)(H,41,44)/t32-,33+,34+/m0/s1
PDB
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KEGG

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B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 9n/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
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50196747
PNG
(CHEMBL266566 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C36H47F2N3O6S/c1-4-9-31(10-5-2)48(46,47)23-33(41-35(44)27-13-8-14-30(42)19-27)36(45)40-32(18-26-16-28(37)20-29(38)17-26)34(43)22-39-21-25-12-7-11-24(6-3)15-25/h7-8,11-17,19-20,31-34,39,42-43H,4-6,9-10,18,21-23H2,1-3H3,(H,40,45)(H,41,44)/t32-,33+,34+/m0/s1
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Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


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Article
PubMed
n/an/a 150n/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))
BDBM50196747
PNG
(CHEMBL266566 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C36H47F2N3O6S/c1-4-9-31(10-5-2)48(46,47)23-33(41-35(44)27-13-8-14-30(42)19-27)36(45)40-32(18-26-16-28(37)20-29(38)17-26)34(43)22-39-21-25-12-7-11-24(6-3)15-25/h7-8,11-17,19-20,31-34,39,42-43H,4-6,9-10,18,21-23H2,1-3H3,(H,40,45)(H,41,44)/t32-,33+,34+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2n/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