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BDBM50462002 CHEMBL4226994

SMILES: CC(F)(F)[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F

InChI Key: InChIKey=DKIWJWSKVCKJPV-RLFYNMQTSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50462002   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 2


(Homo sapiens (Human))
BDBM50462002
PNG
(CHEMBL4226994)
Show SMILES CC(F)(F)[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
Show InChI InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1
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PC sid
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PubMed
n/an/a 44n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)


J Med Chem 61: 5525-5546 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00011
BindingDB Entry DOI: 10.7270/Q2SB48DD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50462002
PNG
(CHEMBL4226994)
Show SMILES CC(F)(F)[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
Show InChI InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D (unknown origin)


J Med Chem 61: 5525-5546 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00011
BindingDB Entry DOI: 10.7270/Q2SB48DD
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50462002
PNG
(CHEMBL4226994)
Show SMILES CC(F)(F)[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
Show InChI InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...


J Med Chem 61: 5525-5546 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00011
BindingDB Entry DOI: 10.7270/Q2SB48DD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50462002
PNG
(CHEMBL4226994)
Show SMILES CC(F)(F)[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
Show InChI InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis


J Med Chem 61: 5525-5546 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00011
BindingDB Entry DOI: 10.7270/Q2SB48DD
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50462002
PNG
(CHEMBL4226994)
Show SMILES CC(F)(F)[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
Show InChI InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDA...


J Med Chem 61: 5525-5546 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00011
BindingDB Entry DOI: 10.7270/Q2SB48DD
More data for this
Ligand-Target Pair