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Compile Data Set for Download or QSAR

Found 226 hits with Last Name = 'hubbard' and Initial = 'j'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50206984
PNG
((2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METH...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C(/C)c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of thrombin by fluorogenic assay

Bioorg Med Chem Lett 17: 2931-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.034
BindingDB Entry DOI: 10.7270/Q2FJ2GFJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50206984
PNG
((2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METH...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C(/C)c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of thrombin by fluorogenic assay

Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM50206984
PNG
((2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METH...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C(/C)c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a by fluorogenic assay

Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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 4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a by fluorogenic assay

Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50206985
PNG
(2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
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 17n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of thrombin by fluorogenic assay

Bioorg Med Chem Lett 17: 2931-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.034
BindingDB Entry DOI: 10.7270/Q2FJ2GFJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50206985
PNG
(2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
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 17n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of thrombin by fluorogenic assay

Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM50206985
PNG
(2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
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 154n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a by fluorogenic assay

Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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 367n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of thrombin by fluorogenic assay

Bioorg Med Chem Lett 17: 2931-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.034
BindingDB Entry DOI: 10.7270/Q2FJ2GFJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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 367n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of thrombin by fluorogenic assay

Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM29782
PNG
(7,6,5 tricyclic sulfonamide, 22)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 |r|
Show InChI InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/t28-,30+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM26788
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C31H36F4N4O4S/c1-2-37-24-17-25(29(32)27(18-24)39-13-6-7-14-44(39,42)43)30(41)38-26(16-21-9-4-3-5-10-21)28(40)20-36-19-22-11-8-12-23(15-22)31(33,34)35/h3-5,8-12,15,17-18,26,28,36-37,40H,2,6-7,13-14,16,19-20H2,1H3,(H,38,41)/t26-,28+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM29796
PNG
(sulfonamide tricyclic analogue, 7)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F |r|
Show InChI InChI=1S/C27H33F3N4O4S/c1-3-34-17-19-9-12-39(37,38)33(2)22-14-20(15-23(34)25(19)22)26(36)32-21(13-18-7-5-4-6-8-18)24(35)16-31-11-10-27(28,29)30/h4-8,14-15,17,21,24,31,35H,3,9-13,16H2,1-2H3,(H,32,36)/t21-,24+/m0/s1
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n/an/a 4n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29794
PNG
(sulfonamide tricyclic analogue, 5)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1 |r|
Show InChI InChI=1S/C29H38N4O5S/c1-3-33-19-21-11-14-39(36,37)32(2)25-16-22(17-26(33)28(21)25)29(35)31-24(15-20-7-5-4-6-8-20)27(34)18-30-23-9-12-38-13-10-23/h4-8,16-17,19,23-24,27,30,34H,3,9-15,18H2,1-2H3,(H,31,35)/t24-,27+/m0/s1
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29815
PNG
(sulfonamide tricyclic analogue, 28)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1 |r|
Show InChI InChI=1S/C30H34N4O4S/c1-3-34-20-22-14-15-39(37,38)33(2)26-17-23(18-27(34)29(22)26)30(36)32-25(16-21-10-6-4-7-11-21)28(35)19-31-24-12-8-5-9-13-24/h4-13,17-18,20,25,28,31,35H,3,14-16,19H2,1-2H3,(H,32,36)/t25-,28+/m0/s1
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26506
PNG
(BMCL193669 Compound 24 | N-[(2S,3R)-4-[(2,6-dimeth...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C |r|
Show InChI InChI=1S/C33H48N4O4S/c1-7-25-22-37-16-17-42(40,41)36(6)29-20-26(19-27(25)31(29)37)32(39)35-28(18-24-13-9-8-10-14-24)30(38)21-34-33(4,5)15-11-12-23(2)3/h8-10,13-14,19-20,22-23,28,30,34,38H,7,11-12,15-18,21H2,1-6H3,(H,35,39)/t28-,30+/m0/s1
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29789
PNG
(7,6,5 tricyclic sulfonamide, 35)
Show SMILES CCN1c2cc(cc3c(CC)cn(CCS1(=O)=O)c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1 |r|
Show InChI InChI=1S/C30H40N4O5S/c1-3-22-20-33-12-15-40(37,38)34(4-2)27-18-23(17-25(22)29(27)33)30(36)32-26(16-21-8-6-5-7-9-21)28(35)19-31-24-10-13-39-14-11-24/h5-9,17-18,20,24,26,28,31,35H,3-4,10-16,19H2,1-2H3,(H,32,36)/t26-,28+/m0/s1
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM29770
PNG
(hydroxyethylamine derivative, 25)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C33H41F3N4O4S/c1-4-37-27-18-24(19-28(21-27)40-15-8-9-16-45(40,43)44)31(42)39-29(17-23-11-6-5-7-12-23)30(41)22-38-32(2,3)25-13-10-14-26(20-25)33(34,35)36/h5-7,10-14,18-21,29-30,37-38,41H,4,8-9,15-17,22H2,1-3H3,(H,39,42)/t29-,30+/m0/s1
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n/an/a 6n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29777
PNG
(7,6,5 tricyclic sulfonamide, 15 | BMCL193674 Compo...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F |r|
Show InChI InChI=1S/C27H33F3N4O4S/c1-3-19-17-34-11-12-39(37,38)33(2)23-15-20(14-21(19)25(23)34)26(36)32-22(13-18-7-5-4-6-8-18)24(35)16-31-10-9-27(28,29)30/h4-8,14-15,17,22,24,31,35H,3,9-13,16H2,1-2H3,(H,32,36)/t22-,24+/m0/s1
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n/an/a 7n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29777
PNG
(7,6,5 tricyclic sulfonamide, 15 | BMCL193674 Compo...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F |r|
Show InChI InChI=1S/C27H33F3N4O4S/c1-3-19-17-34-11-12-39(37,38)33(2)23-15-20(14-21(19)25(23)34)26(36)32-22(13-18-7-5-4-6-8-18)24(35)16-31-10-9-27(28,29)30/h4-8,14-15,17,22,24,31,35H,3,9-13,16H2,1-2H3,(H,32,36)/t22-,24+/m0/s1
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n/an/a 7n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29792
PNG
(7,6,5 tricyclic sulfonamide, 38)
Show SMILES CCN1c2cc(cc3c(CC)cn(CCS1(=O)=O)c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1 |r|
Show InChI InChI=1S/C31H42N4O4S/c1-3-23-21-34-15-16-40(38,39)35(4-2)28-19-24(18-26(23)30(28)34)31(37)33-27(17-22-11-7-5-8-12-22)29(36)20-32-25-13-9-6-10-14-25/h5,7-8,11-12,18-19,21,25,27,29,32,36H,3-4,6,9-10,13-17,20H2,1-2H3,(H,33,37)/t27-,29+/m0/s1
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n/an/a 7n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
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n/an/a 7n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM29781
PNG
(6,6,5 tricyclic sulfonamide, 21)
Show SMILES CCc1cn2CS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 |r|
Show InChI InChI=1S/C31H36N4O5S/c1-4-23-19-35-20-41(38,39)34(2)28-16-24(15-26(23)30(28)35)31(37)33-27(14-21-9-6-5-7-10-21)29(36)18-32-17-22-11-8-12-25(13-22)40-3/h5-13,15-16,19,27,29,32,36H,4,14,17-18,20H2,1-3H3,(H,33,37)/t27-,29+/m0/s1
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n/an/a 8n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29805
PNG
(sulfone tricyclic analogue, 18)
Show SMILES CCc1cn2CCS(=O)(=O)Oc3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C31H32F3N3O5S/c1-2-22-19-37-11-12-43(40,41)42-28-16-23(15-25(22)29(28)37)30(39)36-26(14-20-7-4-3-5-8-20)27(38)18-35-17-21-9-6-10-24(13-21)31(32,33)34/h3-10,13,15-16,19,26-27,35,38H,2,11-12,14,17-18H2,1H3,(H,36,39)/t26-,27+/m0/s1
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n/an/a 8n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29809
PNG
(sulfonamide tricyclic analogue, 22)
Show SMILES CCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCc3cn(CC)c(c1)c23 |r|
Show InChI InChI=1S/C27H36N4O4S/c1-4-12-28-17-25(32)22(14-19-9-7-6-8-10-19)29-27(33)21-15-23-26-20(11-13-36(34,35)30(23)3)18-31(5-2)24(26)16-21/h6-10,15-16,18,22,25,28,32H,4-5,11-14,17H2,1-3H3,(H,29,33)/t22-,25+/m0/s1
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n/an/a 8n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29804
PNG
(sulfonamide tricyclic analogue, 15)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1 |r|
Show InChI InChI=1S/C27H34N4O4S/c1-3-31-17-19-11-12-36(34,35)30(2)23-14-20(15-24(31)26(19)23)27(33)29-22(13-18-7-5-4-6-8-18)25(32)16-28-21-9-10-21/h4-8,14-15,17,21-22,25,28,32H,3,9-13,16H2,1-2H3,(H,29,33)/t22-,25+/m0/s1
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n/an/a 9n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26508
PNG
(BMCL193669 Compound 26 | N-[(2S,3R)-4-(cyclohexyla...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1 |r|
Show InChI InChI=1S/C30H40N4O4S/c1-3-22-20-34-14-15-39(37,38)33(2)27-18-23(17-25(22)29(27)34)30(36)32-26(16-21-10-6-4-7-11-21)28(35)19-31-24-12-8-5-9-13-24/h4,6-7,10-11,17-18,20,24,26,28,31,35H,3,5,8-9,12-16,19H2,1-2H3,(H,32,36)/t26-,28+/m0/s1
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n/an/a 9n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29755
PNG
(hydroxyethylamine derivative, 4)
Show SMILES CCNc1cc(N2CCCC2=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C31H34F4N4O3/c1-2-37-23-16-24(29(32)26(17-23)39-13-7-12-28(39)41)30(42)38-25(15-20-8-4-3-5-9-20)27(40)19-36-18-21-10-6-11-22(14-21)31(33,34)35/h3-6,8-11,14,16-17,25,27,36-37,40H,2,7,12-13,15,18-19H2,1H3,(H,38,42)/t25-,27+/m0/s1
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n/an/a 9n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM10145
PNG
(lysine sulfonamide analogue 9 | methyl N-[(1S)-1-{...)
Show SMILES CC[C@@H](C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCc3cn(CC)c(c1)c23 |r|
Show InChI InChI=1S/C28H38N4O4S/c1-5-19(3)29-17-26(33)23(14-20-10-8-7-9-11-20)30-28(34)22-15-24-27-21(12-13-37(35,36)31(24)4)18-32(6-2)25(27)16-22/h7-11,15-16,18-19,23,26,29,33H,5-6,12-14,17H2,1-4H3,(H,30,34)/t19-,23+,26-/m1/s1
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n/an/a 10n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26780
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(2S,3R)-4-{[(1...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cnn(CC)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C29H40N6O4S/c1-3-31-25-15-24(16-26(17-25)35-12-8-9-13-40(35,38)39)29(37)33-27(14-22-10-6-5-7-11-22)28(36)20-30-18-23-19-32-34(4-2)21-23/h5-7,10-11,15-17,19,21,27-28,30-31,36H,3-4,8-9,12-14,18,20H2,1-2H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 10n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29800
PNG
(sulfonamide tricyclic analogue, 11)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC#C |r|
Show InChI InChI=1S/C27H32N4O4S/c1-4-12-28-17-25(32)22(14-19-9-7-6-8-10-19)29-27(33)21-15-23-26-20(11-13-36(34,35)30(23)3)18-31(5-2)24(26)16-21/h1,6-10,15-16,18,22,25,28,32H,5,11-14,17H2,2-3H3,(H,29,33)/t22-,25+/m0/s1
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n/an/a 11n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29788
PNG
(7,6,5 tricyclic sulfonamide, 34)
Show SMILES CCc1cn2CCS(=O)(=O)Nc3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 |r|
Show InChI InChI=1S/C31H36N4O5S/c1-3-23-20-35-12-13-41(38,39)34-28-17-24(16-26(23)30(28)35)31(37)33-27(15-21-8-5-4-6-9-21)29(36)19-32-18-22-10-7-11-25(14-22)40-2/h4-11,14,16-17,20,27,29,32,34,36H,3,12-13,15,18-19H2,1-2H3,(H,33,37)/t27-,29+/m0/s1
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n/an/a 14n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29775
PNG
(7,6,5 tricyclic sulfonamide, 13 | BMCL193674 Compo...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1 |r|
Show InChI InChI=1S/C29H38N4O5S/c1-3-21-19-33-11-14-39(36,37)32(2)26-17-22(16-24(21)28(26)33)29(35)31-25(15-20-7-5-4-6-8-20)27(34)18-30-23-9-12-38-13-10-23/h4-8,16-17,19,23,25,27,30,34H,3,9-15,18H2,1-2H3,(H,31,35)/t25-,27+/m0/s1
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n/an/a 15n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29775
PNG
(7,6,5 tricyclic sulfonamide, 13 | BMCL193674 Compo...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1 |r|
Show InChI InChI=1S/C29H38N4O5S/c1-3-21-19-33-11-14-39(36,37)32(2)26-17-22(16-24(21)28(26)33)29(35)31-25(15-20-7-5-4-6-8-20)27(34)18-30-23-9-12-38-13-10-23/h4-8,16-17,19,23,25,27,30,34H,3,9-15,18H2,1-2H3,(H,31,35)/t25-,27+/m0/s1
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n/an/a 15n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26512
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phe...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC |r|
Show InChI InChI=1S/C25H32N4O4S/c1-4-18-16-29-10-11-34(32,33)28(3)22-14-19(13-20(18)24(22)29)25(31)27-21(23(30)15-26-2)12-17-8-6-5-7-9-17/h5-9,13-14,16,21,23,26,30H,4,10-12,15H2,1-3H3,(H,27,31)/t21-,23+/m0/s1
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n/an/a 15n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29760
PNG
(hydroxyethylamine derivative, 11)
Show SMILES CCNc1cc(cc(N2CCCCS2(=O)=O)c1OC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H39F3N4O5S/c1-3-37-27-18-24(19-28(30(27)44-2)39-14-7-8-15-45(39,42)43)31(41)38-26(17-22-10-5-4-6-11-22)29(40)21-36-20-23-12-9-13-25(16-23)32(33,34)35/h4-6,9-13,16,18-19,26,29,36-37,40H,3,7-8,14-15,17,20-21H2,1-2H3,(H,38,41)/t26-,29+/m0/s1
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n/an/a 18n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26779
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCc2ccc(OC)cc12)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C33H42N4O5S/c1-3-34-26-18-25(19-27(20-26)37-15-7-8-16-43(37,40)41)33(39)36-31(17-23-9-5-4-6-10-23)32(38)22-35-30-14-12-24-11-13-28(42-2)21-29(24)30/h4-6,9-11,13,18-21,30-32,34-35,38H,3,7-8,12,14-17,22H2,1-2H3,(H,36,39)/t30?,31-,32+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29761
PNG
(hydroxyethylamine derivative, 16)
Show SMILES CCn1cnc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O |r|
Show InChI InChI=1S/C32H34F3N5O3/c1-2-39-20-37-30-26(39)16-23(17-27(30)40-13-7-12-29(40)42)31(43)38-25(15-21-8-4-3-5-9-21)28(41)19-36-18-22-10-6-11-24(14-22)32(33,34)35/h3-6,8-11,14,16-17,20,25,28,36,41H,2,7,12-13,15,18-19H2,1H3,(H,38,43)/t25-,28+/m0/s1
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n/an/a 19n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29773
PNG
(bicyclic sulfonamide analogue, 11)
Show SMILES CCNc1cc(cc2N(C)S(=O)(=O)CCCc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C31H37F3N4O4S/c1-3-36-26-17-23(18-28-25(26)13-8-14-43(41,42)38(28)2)30(40)37-27(16-21-9-5-4-6-10-21)29(39)20-35-19-22-11-7-12-24(15-22)31(32,33)34/h4-7,9-12,15,17-18,27,29,35-36,39H,3,8,13-14,16,19-20H2,1-2H3,(H,37,40)/t27-,29+/m0/s1
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n/an/a 19n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26510
PNG
(BMCL193669 Compound 18 | N-[(2S,3R)-4-(cyclopropyl...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1 |r|
Show InChI InChI=1S/C27H34N4O4S/c1-3-19-17-31-11-12-36(34,35)30(2)24-15-20(14-22(19)26(24)31)27(33)29-23(13-18-7-5-4-6-8-18)25(32)16-28-21-9-10-21/h4-8,14-15,17,21,23,25,28,32H,3,9-13,16H2,1-2H3,(H,29,33)/t23-,25+/m0/s1
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n/an/a 20n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26510
PNG
(BMCL193669 Compound 18 | N-[(2S,3R)-4-(cyclopropyl...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1 |r|
Show InChI InChI=1S/C27H34N4O4S/c1-3-19-17-31-11-12-36(34,35)30(2)24-15-20(14-22(19)26(24)31)27(33)29-23(13-18-7-5-4-6-8-18)25(32)16-28-21-9-10-21/h4-8,14-15,17,21,23,25,28,32H,3,9-13,16H2,1-2H3,(H,29,33)/t23-,25+/m0/s1
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n/an/a 20n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29812
PNG
(sulfonamide tricyclic analogue, 25)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC(F)F |r|
Show InChI InChI=1S/C26H32F2N4O4S/c1-3-32-16-18-9-10-37(35,36)31(2)21-12-19(13-22(32)25(18)21)26(34)30-20(11-17-7-5-4-6-8-17)23(33)14-29-15-24(27)28/h4-8,12-13,16,20,23-24,29,33H,3,9-11,14-15H2,1-2H3,(H,30,34)/t20-,23+/m0/s1
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n/an/a 20n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29793
PNG
(7,6,5 tricyclic sulfonamide, 39)
Show SMILES CCN1c2cc(cc3c(CC)cn(CCS1(=O)=O)c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1 |r|
Show InChI InChI=1S/C28H36N4O4S/c1-3-20-18-31-12-13-37(35,36)32(4-2)25-16-21(15-23(20)27(25)31)28(34)30-24(14-19-8-6-5-7-9-19)26(33)17-29-22-10-11-22/h5-9,15-16,18,22,24,26,29,33H,3-4,10-14,17H2,1-2H3,(H,30,34)/t24-,26+/m0/s1
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n/an/a 20n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29799
PNG
(sulfonamide tricyclic analogue, 10)
Show SMILES CC[C@@H](C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCn3cc(CC)c(c1)c23 |r|
Show InChI InChI=1S/C28H38N4O4S/c1-5-19(3)29-17-26(33)24(14-20-10-8-7-9-11-20)30-28(34)22-15-23-21(6-2)18-32-12-13-37(35,36)31(4)25(16-22)27(23)32/h7-11,15-16,18-19,24,26,29,33H,5-6,12-14,17H2,1-4H3,(H,30,34)/t19-,24+,26-/m1/s1
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n/an/a 22n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29802
PNG
(sulfonamide tricyclic analogue, 13)
Show SMILES CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCc3cn(CC)c(c1)c23 |r|
Show InChI InChI=1S/C26H34N4O4S/c1-4-27-16-24(31)21(13-18-9-7-6-8-10-18)28-26(32)20-14-22-25-19(11-12-35(33,34)29(22)3)17-30(5-2)23(25)15-20/h6-10,14-15,17,21,24,27,31H,4-5,11-13,16H2,1-3H3,(H,28,32)/t21-,24+/m0/s1
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n/an/a 23n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29783
PNG
(6,6,5 tricyclic sulfonamide, 23)
Show SMILES CCc1cn2CS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C |r|
Show InChI InChI=1S/C32H46N4O4S/c1-7-24-20-36-21-41(39,40)35(6)28-18-25(17-26(24)30(28)36)31(38)34-27(16-23-13-9-8-10-14-23)29(37)19-33-32(4,5)15-11-12-22(2)3/h8-10,13-14,17-18,20,22,27,29,33,37H,7,11-12,15-16,19,21H2,1-6H3,(H,34,38)/t27-,29+/m0/s1
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n/an/a 23n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29790
PNG
(7,6,5 tricyclic sulfonamide, 36)
Show SMILES CCc1cn2CCS(=O)(=O)N(C(C)C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1 |r|
Show InChI InChI=1S/C31H42N4O5S/c1-4-23-20-34-12-15-41(38,39)35(21(2)3)28-18-24(17-26(23)30(28)34)31(37)33-27(16-22-8-6-5-7-9-22)29(36)19-32-25-10-13-40-14-11-25/h5-9,17-18,20-21,25,27,29,32,36H,4,10-16,19H2,1-3H3,(H,33,37)/t27-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 23n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...

Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
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