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BDBM160666 US9045498, 8

SMILES: NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F

InChI Key: InChIKey=KXRWMDHPUURSND-USBNGQNGSA-N

Data: 7 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 7 hits for monomerid = 160666   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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US Patent
n/an/a 76n/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Diseas...


US Patent US9045498 (2015)


BindingDB Entry DOI: 10.7270/Q2W094PQ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D (unknown origin) by cell free assay


J Med Chem 60: 386-402 (2017)


BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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PubMed
n/an/a 9.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate


J Med Chem 60: 386-402 (2017)


BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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n/an/a 0.00600n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 60: 386-402 (2017)


BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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n/an/a 77n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 60: 386-402 (2017)


BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 2/HERG


(Homo sapiens (Human))
BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 5 mins by patch clamp assay


J Med Chem 60: 386-402 (2017)


BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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antibodypedia
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PubMed
n/an/a 295n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) by cell free assay


J Med Chem 60: 386-402 (2017)


BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair