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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 475.8
BDBM215023

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))
BDBM215023
PNG
(US9296734, 215)
Show SMILES COc1cnc(C(=O)Nc2cc(Cl)c(F)c(c2)[C@]2(C)C[C@H](OC(N)=N2)C(F)(F)F)c(C)n1 |r,c:24|
Show InChI InChI=1S/C19H18ClF4N5O3/c1-8-15(26-7-13(27-8)31-3)16(30)28-9-4-10(14(21)11(20)5-9)18(2)6-12(19(22,23)24)32-17(25)29-18/h4-5,7,12H,6H2,1-3H3,(H2,25,29)(H,28,30)/t12-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 48n/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))
BDBM215023
PNG
(US9296734, 215)
Show SMILES COc1cnc(C(=O)Nc2cc(Cl)c(F)c(c2)[C@]2(C)C[C@H](OC(N)=N2)C(F)(F)F)c(C)n1 |r,c:24|
Show InChI InChI=1S/C19H18ClF4N5O3/c1-8-15(26-7-13(27-8)31-3)16(30)28-9-4-10(14(21)11(20)5-9)18(2)6-12(19(22,23)24)32-17(25)29-18/h4-5,7,12H,6H2,1-3H3,(H2,25,29)(H,28,30)/t12-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 63n/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))
BDBM215023
PNG
(US9296734, 215)
Show SMILES COc1cnc(C(=O)Nc2cc(Cl)c(F)c(c2)[C@]2(C)C[C@H](OC(N)=N2)C(F)(F)F)c(C)n1 |r,c:24|
Show InChI InChI=1S/C19H18ClF4N5O3/c1-8-15(26-7-13(27-8)31-3)16(30)28-9-4-10(14(21)11(20)5-9)18(2)6-12(19(22,23)24)32-17(25)29-18/h4-5,7,12H,6H2,1-3H3,(H2,25,29)(H,28,30)/t12-,18-/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