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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 533.5
BDBM477913

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))
BDBM477913
PNG
(6-((3-((1R,5S,6S)-3-amino-5-(fluoromethyl)-1-((E)-...)
Show SMILES Cc1cc(cnc1C#Cc1ccc(F)c(c1)[C@@]1(CF)N=C(N)S[C@]2(C[C@@H]12)\C=C\C(=O)N1CCOCC1)C#N |r,t:21|
Show InChI InChI=1S/C28H25F2N5O2S/c1-18-12-20(15-31)16-33-23(18)5-3-19-2-4-22(30)21(13-19)28(17-29)24-14-27(24,38-26(32)34-28)7-6-25(36)35-8-10-37-11-9-35/h2,4,6-7,12-13,16,24H,8-11,14,17H2,1H3,(H2,32,34)/b7-6+/t24-,27+,28-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...


US Patent US10889581 (2021)


BindingDB Entry DOI: 10.7270/Q20868DB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM477913
PNG
(6-((3-((1R,5S,6S)-3-amino-5-(fluoromethyl)-1-((E)-...)
Show SMILES Cc1cc(cnc1C#Cc1ccc(F)c(c1)[C@@]1(CF)N=C(N)S[C@]2(C[C@@H]12)\C=C\C(=O)N1CCOCC1)C#N |r,t:21|
Show InChI InChI=1S/C28H25F2N5O2S/c1-18-12-20(15-31)16-33-23(18)5-3-19-2-4-22(30)21(13-19)28(17-29)24-14-27(24,38-26(32)34-28)7-6-25(36)35-8-10-37-11-9-35/h2,4,6-7,12-13,16,24H,8-11,14,17H2,1H3,(H2,32,34)/b7-6+/t24-,27+,28-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 166n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...


US Patent US10889581 (2021)


BindingDB Entry DOI: 10.7270/Q20868DB
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM477913
PNG
(6-((3-((1R,5S,6S)-3-amino-5-(fluoromethyl)-1-((E)-...)
Show SMILES Cc1cc(cnc1C#Cc1ccc(F)c(c1)[C@@]1(CF)N=C(N)S[C@]2(C[C@@H]12)\C=C\C(=O)N1CCOCC1)C#N |r,t:21|
Show InChI InChI=1S/C28H25F2N5O2S/c1-18-12-20(15-31)16-33-23(18)5-3-19-2-4-22(30)21(13-19)28(17-29)24-14-27(24,38-26(32)34-28)7-6-25(36)35-8-10-37-11-9-35/h2,4,6-7,12-13,16,24H,8-11,14,17H2,1H3,(H2,32,34)/b7-6+/t24-,27+,28-/m1/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 1.72E+5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...


US Patent US10889581 (2021)


BindingDB Entry DOI: 10.7270/Q20868DB
More data for this
Ligand-Target Pair