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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 487.7
BDBM214836

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))
BDBM214836
PNG
(US9296734, 36)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F |r,t:1|
Show InChI InChI=1S/C17H13ClF7N5O2/c18-9-5-30(14(21)22)29-12(9)13(31)27-7-1-2-10(20)8(3-7)16(6-19)4-11(17(23,24)25)32-15(26)28-16/h1-3,5,11,14H,4,6H2,(H2,26,28)(H,27,31)/t11-,16+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 20n/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))
BDBM214836
PNG
(US9296734, 36)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F |r,t:1|
Show InChI InChI=1S/C17H13ClF7N5O2/c18-9-5-30(14(21)22)29-12(9)13(31)27-7-1-2-10(20)8(3-7)16(6-19)4-11(17(23,24)25)32-15(26)28-16/h1-3,5,11,14H,4,6H2,(H2,26,28)(H,27,31)/t11-,16+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 24n/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))
BDBM214836
PNG
(US9296734, 36)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F |r,t:1|
Show InChI InChI=1S/C17H13ClF7N5O2/c18-9-5-30(14(21)22)29-12(9)13(31)27-7-1-2-10(20)8(3-7)16(6-19)4-11(17(23,24)25)32-15(26)28-16/h1-3,5,11,14H,4,6H2,(H2,26,28)(H,27,31)/t11-,16+/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 2.38E+6n/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