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BDBM171396 US9085576, 123::US9085576, 30::US9611261, Example 123

SMILES: Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F

InChI Key: InChIKey=OJWJKXCEPPILPQ-SZEPBZDZSA-N

Data: 8 IC50

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 8 hits for monomerid = 171396   
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))
BDBM171396
PNG
(US9085576, 123 | US9085576, 30 | US9611261, Exampl...)
Show SMILES Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-10(26-16(28)13-3-2-9(20)7-25-13)5-12(15(8)21)19(17(22)23)11-6-14(11)29-18(24)27-19/h2-5,7,11,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t11-,14+,19-/m0/s1
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US Patent
n/an/a 43.2n/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 US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171396
PNG
(US9085576, 123 | US9085576, 30 | US9611261, Exampl...)
Show SMILES Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-10(26-16(28)13-3-2-9(20)7-25-13)5-12(15(8)21)19(17(22)23)11-6-14(11)29-18(24)27-19/h2-5,7,11,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t11-,14+,19-/m0/s1
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US Patent
n/an/a 30.5n/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 US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171396
PNG
(US9085576, 123 | US9085576, 30 | US9611261, Exampl...)
Show SMILES Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-10(26-16(28)13-3-2-9(20)7-25-13)5-12(15(8)21)19(17(22)23)11-6-14(11)29-18(24)27-19/h2-5,7,11,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t11-,14+,19-/m0/s1
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US Patent
n/an/a 4.69E+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 US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171396
PNG
(US9085576, 123 | US9085576, 30 | US9611261, Exampl...)
Show SMILES Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-10(26-16(28)13-3-2-9(20)7-25-13)5-12(15(8)21)19(17(22)23)11-6-14(11)29-18(24)27-19/h2-5,7,11,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t11-,14+,19-/m0/s1
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US Patent
n/an/a 4.69E+5n/an/an/an/an/an/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 US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171396
PNG
(US9085576, 123 | US9085576, 30 | US9611261, Exampl...)
Show SMILES Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-10(26-16(28)13-3-2-9(20)7-25-13)5-12(15(8)21)19(17(22)23)11-6-14(11)29-18(24)27-19/h2-5,7,11,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t11-,14+,19-/m0/s1
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n/an/a 30.5n/an/an/an/an/an/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 US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171396
PNG
(US9085576, 123 | US9085576, 30 | US9611261, Exampl...)
Show SMILES Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-10(26-16(28)13-3-2-9(20)7-25-13)5-12(15(8)21)19(17(22)23)11-6-14(11)29-18(24)27-19/h2-5,7,11,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t11-,14+,19-/m0/s1
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US Patent
n/an/a 2.57E+5n/an/an/an/an/an/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 US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171396
PNG
(US9085576, 123 | US9085576, 30 | US9611261, Exampl...)
Show SMILES Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-10(26-16(28)13-3-2-9(20)7-25-13)5-12(15(8)21)19(17(22)23)11-6-14(11)29-18(24)27-19/h2-5,7,11,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t11-,14+,19-/m0/s1
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US Patent
n/an/a 43.2n/an/an/an/an/an/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 US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171396
PNG
(US9085576, 123 | US9085576, 30 | US9611261, Exampl...)
Show SMILES Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-10(26-16(28)13-3-2-9(20)7-25-13)5-12(15(8)21)19(17(22)23)11-6-14(11)29-18(24)27-19/h2-5,7,11,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t11-,14+,19-/m0/s1
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US Patent
n/an/a 2.57E+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 US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair