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BDBM150701 US8981112, 8::US9526727, 8::US9949975, Example 8

SMILES: CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(C)COC3)C2=O)C#N)C[C@@H]1C

InChI Key: InChIKey=QXXFWNTWBZPZPY-VYTCSICCSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 150701   
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))
BDBM150701
PNG
(US8981112, 8 | US9526727, 8 | US9949975, Example 8)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(C)COC3)C2=O)C#N)C[C@@H]1C |r,t:16|
Show InChI InChI=1S/C24H30N4O3/c1-15-9-23(7-6-19(15)30-3)10-17-5-4-16(11-25)8-18(17)24(23)20(29)28(21(26)27-24)12-22(2)13-31-14-22/h4-5,8,15,19H,6-7,9-10,12-14H2,1-3H3,(H2,26,27)/t15-,19-,23-,24+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 5n/an/an/an/a4.4n/a



Vitae Pharmaceuticals, Inc.; Boehringer-Ingelheim International GmbH

US Patent


Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


US Patent US8981112 (2015)


BindingDB Entry DOI: 10.7270/Q2B56HG6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM150701
PNG
(US8981112, 8 | US9526727, 8 | US9949975, Example 8)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(C)COC3)C2=O)C#N)C[C@@H]1C |r,t:16|
Show InChI InChI=1S/C24H30N4O3/c1-15-9-23(7-6-19(15)30-3)10-17-5-4-16(11-25)8-18(17)24(23)20(29)28(21(26)27-24)12-22(2)13-31-14-22/h4-5,8,15,19H,6-7,9-10,12-14H2,1-3H3,(H2,26,27)/t15-,19-,23-,24+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 5n/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Assay 1:The assay was performed in the presence of OptiMEM (supernatant collected over 24 h and cleared from cellular debris by centrifugation) conta...


J Med Chem 52: 336-46 (2009)


BindingDB Entry DOI: 10.7270/Q25D8V5X
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150701
PNG
(US8981112, 8 | US9526727, 8 | US9949975, Example 8)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(C)COC3)C2=O)C#N)C[C@@H]1C |r,t:16|
Show InChI InChI=1S/C24H30N4O3/c1-15-9-23(7-6-19(15)30-3)10-17-5-4-16(11-25)8-18(17)24(23)20(29)28(21(26)27-24)12-22(2)13-31-14-22/h4-5,8,15,19H,6-7,9-10,12-14H2,1-3H3,(H2,26,27)/t15-,19-,23-,24+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 5n/an/an/an/a4.4n/a



Vitae Pharmaceutical, Inc.

US Patent


Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


US Patent US9526727 (2016)


BindingDB Entry DOI: 10.7270/Q2K936GW
More data for this
Ligand-Target Pair