BindingDB logo
myBDB logout

BDBM50196731 CHEMBL231669::N-{(S)-2-(butane-1-sulfonyl)-1-[(1S,2R)-1-(3,5-difluoro-benzyl)-3-(3-ethyl-benzylamino)-2-hydroxy-propylcarbamoyl]-ethyl}-isobutyramide

SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1

InChI Key: InChIKey=DMBFECPHMQCGGC-UPRLRBBYSA-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 = 50196731   
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))
BDBM50196731
PNG
(CHEMBL231669 | N-{(S)-2-(butane-1-sulfonyl)-1-[(1S...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C30H41F2N3O5S/c1-3-5-11-41(39,40)19-27(35-29(37)23-9-10-23)30(38)34-26(15-22-13-24(31)16-25(32)14-22)28(36)18-33-17-21-8-6-7-20(4-2)12-21/h6-8,12-14,16,23,26-28,33,36H,3-5,9-11,15,17-19H2,1-2H3,(H,34,38)(H,35,37)/t26-,27+,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 10n/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)
BDBM50196731
PNG
(CHEMBL231669 | N-{(S)-2-(butane-1-sulfonyl)-1-[(1S...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C30H41F2N3O5S/c1-3-5-11-41(39,40)19-27(35-29(37)23-9-10-23)30(38)34-26(15-22-13-24(31)16-25(32)14-22)28(36)18-33-17-21-8-6-7-20(4-2)12-21/h6-8,12-14,16,23,26-28,33,36H,3-5,9-11,15,17-19H2,1-2H3,(H,34,38)(H,35,37)/t26-,27+,28+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 446n/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))
BDBM50196731
PNG
(CHEMBL231669 | N-{(S)-2-(butane-1-sulfonyl)-1-[(1S...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C30H41F2N3O5S/c1-3-5-11-41(39,40)19-27(35-29(37)23-9-10-23)30(38)34-26(15-22-13-24(31)16-25(32)14-22)28(36)18-33-17-21-8-6-7-20(4-2)12-21/h6-8,12-14,16,23,26-28,33,36H,3-5,9-11,15,17-19H2,1-2H3,(H,34,38)(H,35,37)/t26-,27+,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 4n/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