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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 501.3
BDBM214961

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM214961
PNG
(US9296734, 155)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(CF)C[C@H](OC(N)=N1)C(F)(F)F |r,c:31|
Show InChI InChI=1S/C21H17F6N5O3/c1-2-3-4-34-16-9-29-14(8-30-16)18(33)31-11-5-12(17(24)13(23)6-11)20(10-22)7-15(21(25,26)27)35-19(28)32-20/h5-6,8-9,15H,4,7,10H2,1H3,(H2,28,32)(H,31,33)/t15-,20+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.870n/an/an/an/a4.2n/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9296734 (2016)


BindingDB Entry DOI: 10.7270/Q2DR2TB3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM214961
PNG
(US9296734, 155)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(CF)C[C@H](OC(N)=N1)C(F)(F)F |r,c:31|
Show InChI InChI=1S/C21H17F6N5O3/c1-2-3-4-34-16-9-29-14(8-30-16)18(33)31-11-5-12(17(24)13(23)6-11)20(10-22)7-15(21(25,26)27)35-19(28)32-20/h5-6,8-9,15H,4,7,10H2,1H3,(H2,28,32)(H,31,33)/t15-,20+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.67n/an/an/an/an/a37



Amgen Inc.

US Patent


Assay Description
The cell-based assay measures inhibition or reduction of Aβ40 in conditioned medium of test compound treated cells expressing amyloid precursor ...


US Patent US9296734 (2016)


BindingDB Entry DOI: 10.7270/Q2DR2TB3
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM214961
PNG
(US9296734, 155)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(CF)C[C@H](OC(N)=N1)C(F)(F)F |r,c:31|
Show InChI InChI=1S/C21H17F6N5O3/c1-2-3-4-34-16-9-29-14(8-30-16)18(33)31-11-5-12(17(24)13(23)6-11)20(10-22)7-15(21(25,26)27)35-19(28)32-20/h5-6,8-9,15H,4,7,10H2,1H3,(H2,28,32)(H,31,33)/t15-,20+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>4.00E+5n/an/an/an/a3.5n/a



Amgen Inc.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9296734 (2016)


BindingDB Entry DOI: 10.7270/Q2DR2TB3
More data for this
Ligand-Target Pair