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BDBM50398623 CHEMBL2177473

SMILES: CC(C)Oc1cccc(CN2CC[C@]3(CN(C)S(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1

InChI Key: InChIKey=CVPXZTQJPHYLAQ-LQMOOSFENA-N

Data: 2 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 2 hits for monomerid = 50398623   
Target
(Institution)
LigandTarget
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 (BACE)


(Homo sapiens (Human))
BDBM50398623
PNG
(CHEMBL2177473)
Show SMILES CC(C)Oc1cccc(CN2CC[C@]3(CN(C)S(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 |r|
Show InChI InChI=1/C24H32FN3O3S/c1-18(2)31-23-10-5-7-20(13-23)16-27-12-11-24(15-19(27)3)17-26(4)32(29,30)28(24)22-9-6-8-21(25)14-22/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3/t19-,24+/s2
PDB
MMDB

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UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398623
PNG
(CHEMBL2177473)
Show SMILES CC(C)Oc1cccc(CN2CC[C@]3(CN(C)S(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 |r|
Show InChI InChI=1/C24H32FN3O3S/c1-18(2)31-23-10-5-7-20(13-23)16-27-12-11-24(15-19(27)3)17-26(4)32(29,30)28(24)22-9-6-8-21(25)14-22/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3/t19-,24+/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA


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