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BDBM50386523 CHEMBL2047901

SMILES: CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc4c(NCC44CCC(F)(F)CC4)c(F)c3)[C@@H]2O)c1

InChI Key: InChIKey=YSVPVGYQIWTLEZ-UDZXTKBFSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50386523   
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))
BDBM50386523
PNG
(CHEMBL2047901)
Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc4c(NCC44CCC(F)(F)CC4)c(F)c3)[C@@H]2O)c1
Show InChI InChI=1S/C30H39F3N2O3S/c1-28(2,3)22-6-4-5-19(12-22)15-34-25-17-39(37,38)16-21(27(25)36)11-20-13-23-26(24(31)14-20)35-18-29(23)7-9-30(32,33)10-8-29/h4-6,12-14,21,25,27,34-36H,7-11,15-18H2,1-3H3/t21-,25+,27+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 3.53E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay


J Med Chem 55: 3364-86 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (human))
BDBM50386523
PNG
(CHEMBL2047901)
Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc4c(NCC44CCC(F)(F)CC4)c(F)c3)[C@@H]2O)c1
Show InChI InChI=1S/C30H39F3N2O3S/c1-28(2,3)22-6-4-5-19(12-22)15-34-25-17-39(37,38)16-21(27(25)36)11-20-13-23-26(24(31)14-20)35-18-29(23)7-9-30(32,33)10-8-29/h4-6,12-14,21,25,27,34-36H,7-11,15-18H2,1-3H3/t21-,25+,27+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.75E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis


J Med Chem 55: 3364-86 (2012)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50386523
PNG
(CHEMBL2047901)
Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc4c(NCC44CCC(F)(F)CC4)c(F)c3)[C@@H]2O)c1
Show InChI InChI=1S/C30H39F3N2O3S/c1-28(2,3)22-6-4-5-19(12-22)15-34-25-17-39(37,38)16-21(27(25)36)11-20-13-23-26(24(31)14-20)35-18-29(23)7-9-30(32,33)10-8-29/h4-6,12-14,21,25,27,34-36H,7-11,15-18H2,1-3H3/t21-,25+,27+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis


J Med Chem 55: 3364-86 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)