BindingDB logo
myBDB logout

BDBM113408 US8633212, 598::US9212153, 598

SMILES: CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(OC)c2)CC1

InChI Key: InChIKey=MYXJWEOTNCACCL-QPYJLFMVSA-N

Data: 2 IC50

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 = 113408   
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 (1-458 aa)


(Homo sapiens (human))
BDBM113408
PNG
(US8633212, 598 | US9212153, 598)
Show SMILES CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(OC)c2)CC1
Show InChI InChI=1S/C26H31N3O3/c1-4-32-20-10-12-25(13-11-20)16-19-9-8-18(17-6-5-7-21(14-17)31-3)15-22(19)26(25)23(30)29(2)24(27)28-26/h5-9,14-15,20H,4,10-13,16H2,1-3H3,(H2,27,28)/t20-,25-,26?
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 15n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113408
PNG
(US8633212, 598 | US9212153, 598)
Show SMILES CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(OC)c2)CC1
Show InChI InChI=1S/C26H31N3O3/c1-4-32-20-10-12-25(13-11-20)16-19-9-8-18(17-6-5-7-21(14-17)31-3)15-22(19)26(25)23(30)29(2)24(27)28-26/h5-9,14-15,20H,4,10-13,16H2,1-3H3,(H2,27,28)/t20-,25-,26?
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 15n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


Citation and Details
More data for this
Ligand-Target Pair