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12 similar compounds to monomer 50432632

Compile data set for download or QSAR
Wt: 404.9
BDBM36405
Wt: 346.8
BDBM38221
Wt: 428.8
BDBM34551
Wt: 395.3
BDBM38226
Wt: 378.8
BDBM38224
Wt: 360.8
BDBM34552
Wt: 439.7
BDBM103377
Wt: 400.4
BDBM103413
Wt: 395.3
BDBM38229
Wt: 395.3
BDBM38216
Wt: 414.8
BDBM50432631
Wt: 400.4
BDBM50012634

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 36405,38221,34551,38226,38224,34552,103377,103413,38229,38216,50432631,50012634   
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))
BDBM34551
PNG
(US8546380, 964 | US8633188, 964)
Show SMILES CC1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C13H10FN3S/c14-10-5-2-1-4-9(10)8-18-13-16-11-6-3-7-15-12(11)17-13/h1-7H,8H2,(H,15,16,17)
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US Patent
n/an/a 264n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using beta-Secretase activity.


US Patent US8546380 (2013)


BindingDB Entry DOI: 10.7270/Q2HQ3XJ0
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432631
PNG
(CHEMBL2347212)
Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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Article
PubMed
n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM36405
PNG
(US8546380, 284 | US8633188, 284)
Show SMILES COCc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1)C1(C)CCSC(N)=N1
Show InChI InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23)
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n/an/a 229n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using beta-Secretase activity.


US Patent US8546380 (2013)


BindingDB Entry DOI: 10.7270/Q2HQ3XJ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM38216
PNG
(US8546380, 739 | US8633188, 739)
Show SMILES CC1(CCSC(N)=N1)c1cc(Cl)cc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H16Cl2N4OS/c1-17(4-5-25-16(20)23-17)10-6-12(19)8-13(7-10)22-15(24)14-3-2-11(18)9-21-14/h2-3,6-9H,4-5H2,1H3,(H2,20,23)(H,22,24)
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n/an/a 49n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using beta-Secretase activity.


US Patent US8546380 (2013)


BindingDB Entry DOI: 10.7270/Q2HQ3XJ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM38221
PNG
(US8546380, 740 | US8633188, 740)
Show SMILES NC1=NC(CCS1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C16H15ClN4OS/c17-11-4-5-14(19-9-11)15(22)20-12-3-1-2-10(8-12)13-6-7-23-16(18)21-13/h1-5,8-9,13H,6-7H2,(H2,18,21)(H,20,22)
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n/an/a 505n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using beta-Secretase activity.


US Patent US8546380 (2013)


BindingDB Entry DOI: 10.7270/Q2HQ3XJ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM38224
PNG
(US8546380, 1043 | US8633188, 1043)
Show SMILES CC1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)
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n/an/a 27n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using beta-Secretase activity.


US Patent US8546380 (2013)


BindingDB Entry DOI: 10.7270/Q2HQ3XJ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM38226
PNG
(US8546380, 1199 | US8633188, 1199)
Show SMILES CC1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1Cl
Show InChI InChI=1S/C17H16Cl2N4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)
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n/an/a 32n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using beta-Secretase activity.


US Patent US8546380 (2013)


BindingDB Entry DOI: 10.7270/Q2HQ3XJ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM38229
PNG
(US8546380, 127 | US8633188, 127)
Show SMILES CC1(CCSC(N)=N1)c1cccc(NC(=O)c2ncc(Cl)cc2Cl)c1
Show InChI InChI=1S/C17H16Cl2N4OS/c1-17(5-6-25-16(20)23-17)10-3-2-4-12(7-10)22-15(24)14-13(19)8-11(18)9-21-14/h2-4,7-9H,5-6H2,1H3,(H2,20,23)(H,22,24)
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n/an/a 54n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using beta-Secretase activity.


US Patent US8546380 (2013)


BindingDB Entry DOI: 10.7270/Q2HQ3XJ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM103413
PNG
(US8546380, 972 | US8633188, 972)
Show SMILES CC1(CCSC(N)=N1)c1cc(NC(=O)c2cc3cc(F)ccc3[nH]2)ccc1F
Show InChI InChI=1S/C20H18F2N4OS/c1-20(6-7-28-19(23)26-20)14-10-13(3-4-15(14)22)24-18(27)17-9-11-8-12(21)2-5-16(11)25-17/h2-5,8-10,25H,6-7H2,1H3,(H2,23,26)(H,24,27)
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n/an/a 450n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using beta-Secretase activity.


US Patent US8546380 (2013)


BindingDB Entry DOI: 10.7270/Q2HQ3XJ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM103377
PNG
(US8546380, 165 | US8633188, 165)
Show SMILES CC1(CCSC(N)=N1)c1cc(Br)cc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H16BrClN4OS/c1-17(4-5-25-16(20)23-17)10-6-11(18)8-13(7-10)22-15(24)14-3-2-12(19)9-21-14/h2-3,6-9H,4-5H2,1H3,(H2,20,23)(H,22,24)
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n/an/a 39.4n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using beta-Secretase activity.


US Patent US8546380 (2013)


BindingDB Entry DOI: 10.7270/Q2HQ3XJ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM103413
PNG
(US8546380, 972 | US8633188, 972)
Show SMILES CC1(CCSC(N)=N1)c1cc(NC(=O)c2cc3cc(F)ccc3[nH]2)ccc1F
Show InChI InChI=1S/C20H18F2N4OS/c1-20(6-7-28-19(23)26-20)14-10-13(3-4-15(14)22)24-18(27)17-9-11-8-12(21)2-5-16(11)25-17/h2-5,8-10,25H,6-7H2,1H3,(H2,23,26)(H,24,27)
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n/an/a 450n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quench...


US Patent US8633188 (2014)


BindingDB Entry DOI: 10.7270/Q2FT8JQ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM103377
PNG
(US8546380, 165 | US8633188, 165)
Show SMILES CC1(CCSC(N)=N1)c1cc(Br)cc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H16BrClN4OS/c1-17(4-5-25-16(20)23-17)10-6-11(18)8-13(7-10)22-15(24)14-3-2-12(19)9-21-14/h2-3,6-9H,4-5H2,1H3,(H2,20,23)(H,22,24)
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n/an/a 39.4n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quench...


US Patent US8633188 (2014)


BindingDB Entry DOI: 10.7270/Q2FT8JQ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM34551
PNG
(US8546380, 964 | US8633188, 964)
Show SMILES CC1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C13H10FN3S/c14-10-5-2-1-4-9(10)8-18-13-16-11-6-3-7-15-12(11)17-13/h1-7H,8H2,(H,15,16,17)
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n/an/a 264n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quench...


US Patent US8633188 (2014)


BindingDB Entry DOI: 10.7270/Q2FT8JQ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM34552
PNG
(US8546380, 793 | US8633188, 793)
Show SMILES CC1(CCSC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H19NO3/c1-4-21-15-7-5-6-13(17(15)20)10-18-14-9-11(2)8-12(3)16(14)19/h5-10,18-19H,4H2,1-3H3/b13-10+
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n/an/a 61n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quench...


US Patent US8633188 (2014)


BindingDB Entry DOI: 10.7270/Q2FT8JQ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM36405
PNG
(US8546380, 284 | US8633188, 284)
Show SMILES COCc1cc(NC(=O)c2ccc(Cl)cn2)cc(c1)C1(C)CCSC(N)=N1
Show InChI InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23)
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n/an/a 229n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quench...


US Patent US8633188 (2014)


BindingDB Entry DOI: 10.7270/Q2FT8JQ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM38216
PNG
(US8546380, 739 | US8633188, 739)
Show SMILES CC1(CCSC(N)=N1)c1cc(Cl)cc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H16Cl2N4OS/c1-17(4-5-25-16(20)23-17)10-6-12(19)8-13(7-10)22-15(24)14-3-2-11(18)9-21-14/h2-3,6-9H,4-5H2,1H3,(H2,20,23)(H,22,24)
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n/an/a 49n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quench...


US Patent US8633188 (2014)


BindingDB Entry DOI: 10.7270/Q2FT8JQ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM38221
PNG
(US8546380, 740 | US8633188, 740)
Show SMILES NC1=NC(CCS1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C16H15ClN4OS/c17-11-4-5-14(19-9-11)15(22)20-12-3-1-2-10(8-12)13-6-7-23-16(18)21-13/h1-5,8-9,13H,6-7H2,(H2,18,21)(H,20,22)
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n/an/a 505n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quench...


US Patent US8633188 (2014)


BindingDB Entry DOI: 10.7270/Q2FT8JQ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM38224
PNG
(US8546380, 1043 | US8633188, 1043)
Show SMILES CC1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)
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n/an/a 27n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quench...


US Patent US8633188 (2014)


BindingDB Entry DOI: 10.7270/Q2FT8JQ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM38226
PNG
(US8546380, 1199 | US8633188, 1199)
Show SMILES CC1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1Cl
Show InChI InChI=1S/C17H16Cl2N4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)
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n/an/a 32n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quench...


US Patent US8633188 (2014)


BindingDB Entry DOI: 10.7270/Q2FT8JQ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM38229
PNG
(US8546380, 127 | US8633188, 127)
Show SMILES CC1(CCSC(N)=N1)c1cccc(NC(=O)c2ncc(Cl)cc2Cl)c1
Show InChI InChI=1S/C17H16Cl2N4OS/c1-17(5-6-25-16(20)23-17)10-3-2-4-12(7-10)22-15(24)14-13(19)8-11(18)9-21-14/h2-4,7-9H,5-6H2,1H3,(H2,20,23)(H,22,24)
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n/an/a 54n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quench...


US Patent US8633188 (2014)


BindingDB Entry DOI: 10.7270/Q2FT8JQ0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012634
PNG
(CHEMBL3261047)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2cc3cc(F)ccc3[nH]2)ccc1F
Show InChI InChI=1S/C20H18F2N4OS/c1-20(6-7-28-19(23)26-20)14-10-13(3-4-15(14)22)24-18(27)17-9-11-8-12(21)2-5-16(11)25-17/h2-5,8-10,25H,6-7H2,1H3,(H2,23,26)(H,24,27)/t20-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432631
PNG
(CHEMBL2347212)
Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
PDB
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432631
PNG
(CHEMBL2347212)
Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
PDB
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UniChem

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Article
PubMed
n/an/a 14n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM34552
PNG
(US8546380, 793 | US8633188, 793)
Show SMILES CC1(CCSC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H19NO3/c1-4-21-15-7-5-6-13(17(15)20)10-18-14-9-11(2)8-12(3)16(14)19/h5-10,18-19H,4H2,1-3H3/b13-10+
PDB
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KEGG

UniProtKB/SwissProt

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US Patent
n/an/a 61n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using beta-Secretase activity.


US Patent US8546380 (2013)


BindingDB Entry DOI: 10.7270/Q2HQ3XJ0
More data for this
Ligand-Target Pair