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Compile Data Set for Download or QSAR

Found 262 hits with Last Name = 'humm' and Initial = 'r'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin S


(Mus musculus (Mouse))
BDBM50444314
PNG
(CHEMBL3093935)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1CCCCC1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C22H26ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,18H,1-3,6-7,10-13H2,(H,25,27)/t16-,18+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM180790
PNG
(US8865745, 14)
Show SMILES COc1ccc(cc1OC)C1=NN(C2CCN(CC2)C(=O)CN2C(=O)c3ccccc3C2=O)C(=O)C1(C)C
Show InChI InChI=1S/C28H30N4O6/c1-28(2)24(17-9-10-21(37-3)22(15-17)38-4)29-32(27(28)36)18-11-13-30(14-12-18)23(33)16-31-25(34)19-7-5-6-8-20(19)26(31)35/h5-10,15,18H,11-14,16H2,1-4H3
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n/an/a 0.870n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444315
PNG
(CHEMBL3093934)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)c1ccccc1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C22H20ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h1-9,16,18H,10-13H2,(H,25,27)/t16-,18+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432615
PNG
(CHEMBL2347197)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F
Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/m1/s1
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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
Cathepsin S


(Mus musculus (Mouse))
BDBM50444318
PNG
(CHEMBL3093940)
Show SMILES O=C(NCC#N)[C@@H]1C[C@H](C[C@H]1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H23N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-5,15-17H,7-13H2,(H,21,23)/t15-,16-,17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432608
PNG
(CHEMBL2347204 | US8754075, 4)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
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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
3D
3D Structure (crystal)
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
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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))
BDBM50432614
PNG
(CHEMBL2347198)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/m1/s1
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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
Cathepsin S


(Mus musculus (Mouse))
BDBM50444313
PNG
(CHEMBL3093936)
Show SMILES CC(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C17H18ClN3O4S/c1-11(22)21-9-12(26(24,25)15-5-3-2-4-13(15)18)8-14(21)16(23)20-17(10-19)6-7-17/h2-5,12,14H,6-9H2,1H3,(H,20,23)/t12-,14+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432601
PNG
(CHEMBL2347208 | US9296734, 102)
Show SMILES C[C@]1(C[C@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
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n/an/a 2n/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
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM60633
PNG
(US8865745, 8)
Show SMILES CCCC1(C)C(=O)N(N=C1c1ccc(OC)c(OC)c1)C1CCN(CC1)C(=O)CCl
Show InChI InChI=1S/C22H30ClN3O4/c1-5-10-22(2)20(15-6-7-17(29-3)18(13-15)30-4)24-26(21(22)28)16-8-11-25(12-9-16)19(27)14-23/h6-7,13,16H,5,8-12,14H2,1-4H3
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US Patent
n/an/a 2.95n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM180793
PNG
(US8865745, 18)
Show SMILES COc1ccc(cc1OC)C1=NN(C2CCN(CC2)C(=O)CN2C(=O)CS(=O)(=O)CC2=O)C(=O)C1(C)C
Show InChI InChI=1S/C24H30N4O8S/c1-24(2)22(15-5-6-17(35-3)18(11-15)36-4)25-28(23(24)32)16-7-9-26(10-8-16)19(29)12-27-20(30)13-37(33,34)14-21(27)31/h5-6,11,16H,7-10,12-14H2,1-4H3
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US Patent
n/an/a 3.80n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
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
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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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM180779
PNG
(US8865745, 1)
Show SMILES COc1ccc(cc1OC)C1=NN(C2CCN(CC2)C(=O)CN2C(=O)COCC2=O)C(=O)C1(C)C
Show InChI InChI=1S/C24H30N4O7/c1-24(2)22(15-5-6-17(33-3)18(11-15)34-4)25-28(23(24)32)16-7-9-26(10-8-16)19(29)12-27-20(30)13-35-14-21(27)31/h5-6,11,16H,7-10,12-14H2,1-4H3
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n/an/a 5.13n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM60635
PNG
(US8865745, 17)
Show SMILES COc1ccc(cc1OC)C1=NN(C2CCN(CC2)C(=O)CN2C(=O)CSCC2=O)C(=O)C1(C)C
Show InChI InChI=1S/C24H30N4O6S/c1-24(2)22(15-5-6-17(33-3)18(11-15)34-4)25-28(23(24)32)16-7-9-26(10-8-16)19(29)12-27-20(30)13-35-14-21(27)31/h5-6,11,16H,7-10,12-14H2,1-4H3
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n/an/a 5.37n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM180795
PNG
(US8865745, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(C2CCN(CC2)C(=O)CN2C(=O)Cc3ccccc23)C(=O)C1(C)C
Show InChI InChI=1S/C28H32N4O5/c1-28(2)26(19-9-10-22(36-3)23(15-19)37-4)29-32(27(28)35)20-11-13-30(14-12-20)25(34)17-31-21-8-6-5-7-18(21)16-24(31)33/h5-10,15,20H,11-14,16-17H2,1-4H3
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n/an/a 5.75n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM60634
PNG
(US8865745, 9)
Show SMILES CCC1(C)C(=O)N(N=C1c1ccc(OC)c(OC)c1)C1CCN(CC1)C(=O)CCl
Show InChI InChI=1S/C21H28ClN3O4/c1-5-21(2)19(14-6-7-16(28-3)17(12-14)29-4)23-25(20(21)27)15-8-10-24(11-9-15)18(26)13-22/h6-7,12,15H,5,8-11,13H2,1-4H3
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n/an/a 5.89n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444317
PNG
(CHEMBL3093932)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)[C@H]1CN[C@@H](C1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H16F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,10,12,21H,5-8H2,(H,22,23)/t10-,12+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432614
PNG
(CHEMBL2347198)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/m1/s1
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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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM180780
PNG
(US8865745, 2)
Show SMILES COc1ccc(cc1OC)C1=NN(C2CCN(CC2)C(=O)CN2C(=O)CCC2=O)C(=O)C1(C)C
Show InChI InChI=1S/C24H30N4O6/c1-24(2)22(15-5-6-17(33-3)18(13-15)34-4)25-28(23(24)32)16-9-11-26(12-10-16)21(31)14-27-19(29)7-8-20(27)30/h5-6,13,16H,7-12,14H2,1-4H3
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n/an/a 8.13n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM180787
PNG
(US8865745, 11)
Show SMILES CCCC1(C)C(=O)N(N=C1c1ccc(OC)c(OC)c1)C1CCN(CC1)C(=O)CN1C(=O)CCC1=O
Show InChI InChI=1S/C26H34N4O6/c1-5-12-26(2)24(17-6-7-19(35-3)20(15-17)36-4)27-30(25(26)34)18-10-13-28(14-11-18)23(33)16-29-21(31)8-9-22(29)32/h6-7,15,18H,5,8-14,16H2,1-4H3
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n/an/a 8.32n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
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
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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))
BDBM50432606
PNG
(CHEMBL2347206 | US8999980, I-53)
Show SMILES NC1=N[C@](CCO1)(C(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-15(27)14-4-1-10(8-22)9-24-14)7-12(13)18(16(20)21)5-6-28-17(23)26-18/h1-4,7,9,16H,5-6H2,(H2,23,26)(H,25,27)/t18-/m0/s1
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n/an/a 9n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432599
PNG
(CHEMBL2347209 | US8999980, I-8)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H16ClFN4O2/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
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n/an/a 10n/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 2


(Homo sapiens (Human))
BDBM50432620
PNG
(CHEMBL2347192)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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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 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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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))
BDBM50432602
PNG
(CHEMBL2347188)
Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1
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n/an/a 10n/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
3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432610
PNG
(CHEMBL2347202)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1
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n/an/a 11n/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))
BDBM50432601
PNG
(CHEMBL2347208 | US9296734, 102)
Show SMILES C[C@]1(C[C@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
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n/an/a 12n/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
3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432619
PNG
(CHEMBL2347193)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C17H13Cl2F3N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-12(10)20)25-14(27)13-11(19)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
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n/an/a 12n/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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM180791
PNG
(US8865745, 15)
Show SMILES COc1ccc(cc1OC)C1=NN(C2CCN(CC2)C(=O)CN2C(=O)CCCC2=O)C(=O)C1(C)C
Show InChI InChI=1S/C25H32N4O6/c1-25(2)23(16-8-9-18(34-3)19(14-16)35-4)26-29(24(25)33)17-10-12-27(13-11-17)22(32)15-28-20(30)6-5-7-21(28)31/h8-9,14,17H,5-7,10-13,15H2,1-4H3
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US Patent
n/an/a 12.6n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432603
PNG
(CHEMBL2347187 | US9296734, 59)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1
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n/an/a 13n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432602
PNG
(CHEMBL2347188)
Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1
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n/an/a 13n/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
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50188023
PNG
(2-ethoxy-3-(1-((2-(4-isopropylphenyl)-5-methyloxaz...)
Show SMILES CCOC(Cc1ccc2n(Cc3nc(oc3C)-c3ccc(cc3)C(C)C)ccc2c1)C(O)=O
Show InChI InChI=1S/C27H30N2O4/c1-5-32-25(27(30)31)15-19-6-11-24-22(14-19)12-13-29(24)16-23-18(4)33-26(28-23)21-9-7-20(8-10-21)17(2)3/h6-14,17,25H,5,15-16H2,1-4H3,(H,30,31)
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma by radio ligand binding assay


Bioorg Med Chem Lett 16: 4016-20 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.007
BindingDB Entry DOI: 10.7270/Q2MS3SD5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432629
PNG
(CHEMBL2347214)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C17H14F4N4O2/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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n/an/a 13n/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))
BDBM50432615
PNG
(CHEMBL2347197)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F
Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/m1/s1
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n/an/a 13n/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 2


(Homo sapiens (Human))
BDBM130199
PNG
(US8815881, 161)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(cc3OC(F)(F)F)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1S/C22H21F4N5O2/c1-20(2)18(32)31(4)19(28)30-21(20,3)14-10-13(6-7-15(14)23)29-16-8-5-12(11-27)9-17(16)33-22(24,25)26/h5-10,29H,1-4H3,(H2,28,30)/t21-/m1/s1
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n/an/a 13n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432619
PNG
(CHEMBL2347193)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C17H13Cl2F3N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-12(10)20)25-14(27)13-11(19)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
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n/an/a 13n/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))
BDBM50432610
PNG
(CHEMBL2347202)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1
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n/an/a 13n/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
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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 2


(Homo sapiens (Human))
BDBM130206
PNG
(US8815881, 168)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(cc3Cl)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1S/C21H21ClFN5O/c1-20(2)18(29)28(4)19(25)27-21(20,3)14-10-13(6-7-16(14)23)26-17-8-5-12(11-24)9-15(17)22/h5-10,26H,1-4H3,(H2,25,27)/t21-/m1/s1
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n/an/a 14n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 14n/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
3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432598
PNG
(CHEMBL2347210)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4O2/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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n/an/a 15n/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
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50188024
PNG
(3-(1-((2-(4-tert-butylphenyl)-5-methyloxazol-4-yl)...)
Show SMILES CCOC(Cc1ccc2n(Cc3nc(oc3C)-c3ccc(cc3)C(C)(C)C)ccc2c1)C(O)=O
Show InChI InChI=1S/C28H32N2O4/c1-6-33-25(27(31)32)16-19-7-12-24-21(15-19)13-14-30(24)17-23-18(2)34-26(29-23)20-8-10-22(11-9-20)28(3,4)5/h7-15,25H,6,16-17H2,1-5H3,(H,31,32)
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n/an/a 15n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma by radio ligand binding assay


Bioorg Med Chem Lett 16: 4016-20 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.007
BindingDB Entry DOI: 10.7270/Q2MS3SD5
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
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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))
BDBM50432620
PNG
(CHEMBL2347192)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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n/an/a 16n/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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM180789
PNG
(US8865745, 13)
Show SMILES COc1ccc(cc1OC)C1=NN(C2CCN(CC2)C(=O)CN2C(=O)CCC2=O)C(=O)C11CCCC1
Show InChI InChI=1S/C26H32N4O6/c1-35-19-6-5-17(15-20(19)36-2)24-26(11-3-4-12-26)25(34)30(27-24)18-9-13-28(14-10-18)23(33)16-29-21(31)7-8-22(29)32/h5-6,15,18H,3-4,7-14,16H2,1-2H3
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n/an/a 16.2n/an/an/an/a7.437



Takeda GmbH

US Patent


Assay Description
PDE4B1 activity was inhibited by the compounds according to the invention in a modified SPA (scintillation proximity assay) test, supplied by Amersha...


US Patent US8865745 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8DBB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432611
PNG
(CHEMBL2347201)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C16H14F5N5O2/c1-15(16(20,21)7-28-14(22)24-15)9-6-8(2-3-10(9)17)23-12(27)11-4-5-26(25-11)13(18)19/h2-6,13H,7H2,1H3,(H2,22,24)(H,23,27)/t15-/m1/s1
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n/an/a 17n/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))
BDBM50432598
PNG
(CHEMBL2347210)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4O2/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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n/an/a 17n/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))
BDBM50432620
PNG
(CHEMBL2347192)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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n/an/a 17n/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
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