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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 409.3
BDBM214905

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))
BDBM214905
PNG
(US9296734, 104)
Show SMILES CC#Cc1cncc(c1)-c1ccc(F)c(c1)[C@]1(CF)C[C@H](OC(N)=N1)C(F)(F)F |r,c:25|
Show InChI InChI=1S/C20H16F5N3O/c1-2-3-12-6-14(10-27-9-12)13-4-5-16(22)15(7-13)19(11-21)8-17(20(23,24)25)29-18(26)28-19/h4-7,9-10,17H,8,11H2,1H3,(H2,26,28)/t17-,19+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 318n/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))
BDBM214905
PNG
(US9296734, 104)
Show SMILES CC#Cc1cncc(c1)-c1ccc(F)c(c1)[C@]1(CF)C[C@H](OC(N)=N1)C(F)(F)F |r,c:25|
Show InChI InChI=1S/C20H16F5N3O/c1-2-3-12-6-14(10-27-9-12)13-4-5-16(22)15(7-13)19(11-21)8-17(20(23,24)25)29-18(26)28-19/h4-7,9-10,17H,8,11H2,1H3,(H2,26,28)/t17-,19+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.25E+3n/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))
BDBM214905
PNG
(US9296734, 104)
Show SMILES CC#Cc1cncc(c1)-c1ccc(F)c(c1)[C@]1(CF)C[C@H](OC(N)=N1)C(F)(F)F |r,c:25|
Show InChI InChI=1S/C20H16F5N3O/c1-2-3-12-6-14(10-27-9-12)13-4-5-16(22)15(7-13)19(11-21)8-17(20(23,24)25)29-18(26)28-19/h4-7,9-10,17H,8,11H2,1H3,(H2,26,28)/t17-,19+/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 2.20E+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