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5 similar compounds to monomer 50432631

Compile data set for download or QSAR
Wt: 395.4
BDBM101025
Wt: 398.3
BDBM101024
Wt: 436.4
BDBM101027
Wt: 378.8
BDBM38224
Wt: 378.8
BDBM50432632

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 101025,101024,101027,38224,50432632   
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))
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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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US Patent
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))
BDBM101024
PNG
(US8507479, 660)
Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ncccc2F)ccc1F
Show InChI InChI=1S/C17H14F4N4OS/c1-16(17(20,21)8-27-15(22)25-16)10-7-9(4-5-11(10)18)24-14(26)13-12(19)3-2-6-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC sid
UniChem

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US Patent
n/an/a 110n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Beta-Secretase inhibition assay.


US Patent US8507479 (2013)


BindingDB Entry DOI: 10.7270/Q2KS6Q6G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM101025
PNG
(US8507479, 662)
Show SMILES Cc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)SCC1(F)F
Show InChI InChI=1S/C17H16F3N5OS/c1-9-6-23-13(7-22-9)14(26)24-10-3-4-12(18)11(5-10)16(2)17(19,20)8-27-15(21)25-16/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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GoogleScholar
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PC sid
UniChem

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US Patent
n/an/a 170n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Beta-Secretase inhibition assay.


US Patent US8507479 (2013)


BindingDB Entry DOI: 10.7270/Q2KS6Q6G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM101027
PNG
(US8507479, 665)
Show SMILES CCCCc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)SCC1(F)F
Show InChI InChI=1S/C21H23F3N4OS/c1-3-4-5-13-6-9-17(26-11-13)18(29)27-14-7-8-16(22)15(10-14)20(2)21(23,24)12-30-19(25)28-20/h6-11H,3-5,12H2,1-2H3,(H2,25,28)(H,27,29)/t20-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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UniChem

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US Patent
n/an/a 870n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Beta-Secretase inhibition assay.


US Patent US8507479 (2013)


BindingDB Entry DOI: 10.7270/Q2KS6Q6G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM101024
PNG
(US8507479, 660)
Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ncccc2F)ccc1F
Show InChI InChI=1S/C17H14F4N4OS/c1-16(17(20,21)8-27-15(22)25-16)10-7-9(4-5-11(10)18)24-14(26)13-12(19)3-2-6-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

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US Patent
n/an/a 110n/an/an/an/a7.0n/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human BACE-1.


US Patent US8541408 (2013)


BindingDB Entry DOI: 10.7270/Q2KK99D8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(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)/t17-/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 9n/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))
BDBM101027
PNG
(US8507479, 665)
Show SMILES CCCCc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)SCC1(F)F
Show InChI InChI=1S/C21H23F3N4OS/c1-3-4-5-13-6-9-17(26-11-13)18(29)27-14-7-8-16(22)15(10-14)20(2)21(23,24)12-30-19(25)28-20/h6-11H,3-5,12H2,1-2H3,(H2,25,28)(H,27,29)/t20-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 870n/an/an/an/a7.0n/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human BACE-1.


US Patent US8541408 (2013)


BindingDB Entry DOI: 10.7270/Q2KK99D8
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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
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))
BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(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)/t17-/m0/s1
PDB
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UniChem

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Article
PubMed
n/an/a 18n/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))
BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(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)/t17-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/a 16n/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))
BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(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)/t17-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1n/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))
BDBM101025
PNG
(US8507479, 662)
Show SMILES Cc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)SCC1(F)F
Show InChI InChI=1S/C17H16F3N5OS/c1-9-6-23-13(7-22-9)14(26)24-10-3-4-12(18)11(5-10)16(2)17(19,20)8-27-15(21)25-16/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 170n/an/an/an/a7.0n/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human BACE-1.


US Patent US8541408 (2013)


BindingDB Entry DOI: 10.7270/Q2KK99D8
More data for this
Ligand-Target Pair