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Compile Data Set for Download or QSAR

Found 946 hits with Last Name = 'vesey' and Initial = 'd'   
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338467
PNG
((7R)-2-[[2,5-difluoro-4-[(1R,5S)- 6-(1,2,4-triazol...)
Show SMILES Fc1cc(N2C[C@H]3[C@@H](C2)[C@@H]3n2cnnc2)c(F)cc1CN1CCCC[C@H](c2ccccc2)S1(=O)=O |r|
Show InChI InChI=1S/C25H27F2N5O2S/c26-21-11-23(30-13-19-20(14-30)25(19)31-15-28-29-16-31)22(27)10-18(21)12-32-9-5-4-8-24(35(32,33)34)17-6-2-1-3-7-17/h1-3,6-7,10-11,15-16,19-20,24-25H,4-5,8-9,12-14H2/t19-,20+,24-,25+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338460
PNG
((3S,6R)-2-[[2,5-difluoro-4-[(1R,5S)- 6-(1,2,4-tria...)
Show SMILES CC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)N1C[C@H]2[C@@H](C1)[C@@H]2n1cnnc1 |r|
Show InChI InChI=1S/C26H29F2N5O2S/c1-2-19-8-9-25(17-6-4-3-5-7-17)36(34,35)33(19)12-18-10-23(28)24(11-22(18)27)31-13-20-21(14-31)26(20)32-15-29-30-16-32/h3-7,10-11,15-16,19-21,25-26H,2,8-9,12-14H2,1H3/t19-,20-,21+,25+,26+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338462
PNG
((3S,6R)-3-ethyl-2-[[2-fluoro-4- [(1R,5S)-6-(1,2,4-...)
Show SMILES CC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(cc1F)N1C[C@H]2[C@@H](C1)[C@@H]2n1cnnc1 |r|
Show InChI InChI=1S/C26H30FN5O2S/c1-2-20-10-11-25(18-6-4-3-5-7-18)35(33,34)32(20)13-19-8-9-21(12-24(19)27)30-14-22-23(15-30)26(22)31-16-28-29-17-31/h3-9,12,16-17,20,22-23,25-26H,2,10-11,13-15H2,1H3/t20-,22-,23+,25+,26+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338469
PNG
((7R)-2-[[2-fluoro-4-[(1R,5S)-6- (1,2,4-triazol-4-y...)
Show SMILES Fc1cc(ccc1CN1CCCC[C@H](c2ccccc2)S1(=O)=O)N1C[C@H]2[C@@H](C1)[C@@H]2n1cnnc1 |r|
Show InChI InChI=1S/C25H28FN5O2S/c26-23-12-20(29-14-21-22(15-29)25(21)30-16-27-28-17-30)10-9-19(23)13-31-11-5-4-8-24(34(31,32)33)18-6-2-1-3-7-18/h1-3,6-7,9-10,12,16-17,21-22,24-25H,4-5,8,11,13-15H2/t21-,22+,24-,25+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
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: 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))		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...

J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
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
Protein kinase C alpha type


(Rattus norvegicus (Rat))		BDBM50282632
PNG
(3-((3aR,10aR)-2-Methyl-2,3,3a,4,10,10a-hexahydro-1...)
Show SMILES CN1C[C@@H]2Cc3c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c4ccccc4n3C[C@H]2C1 |r,t:7|
Show InChI InChI=1S/C28H26N4O2/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34)/t16-,17+/m0/s1
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n/an/a 2.85n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C alpha

Bioorg Med Chem Lett 4: 1303-1308 (1994)


Article DOI: 10.1016/S0960-894X(01)80349-8
BindingDB Entry DOI: 10.7270/Q27H1JJ4
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338448
PNG
(2-[2,5-difluoro-4-[[(3S,6R)-3- methyl-1,1-dioxo-6-...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)C(CO)c1ccccc1 |r|
Show InChI InChI=1S/C26H27F2NO3S/c1-18-12-13-26(20-10-6-3-7-11-20)33(31,32)29(18)16-21-14-25(28)22(15-24(21)27)23(17-30)19-8-4-2-5-9-19/h2-11,14-15,18,23,26,30H,12-13,16-17H2,1H3/t18-,23?,26+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338458
PNG
((3S,6R)-2-[[2,5-difluoro-4-[4- (1,2,4-triazol-4-yl...)
Show SMILES CC[C@@H](CC[C@H](c1ccccc1)S(=O)=O)NCc1cc(F)c(cc1F)N1CCC(CC1)N(C=N)C=N |r|
Show InChI InChI=1S/C26H35F2N5O2S/c1-2-21(8-9-26(36(34)35)19-6-4-3-5-7-19)31-16-20-14-24(28)25(15-23(20)27)32-12-10-22(11-13-32)33(17-29)18-30/h3-7,14-15,17-18,21-22,26,29-31,36H,2,8-13,16H2,1H3/t21-,26+/m0/s1
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Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50322883
PNG
(3-ethoxy-N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(trifl...)
Show SMILES CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N(c1ccccc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C34H36F3N3O5S/c1-3-45-30-20-26(19-29(21-30)40(46(2,43)44)28-15-8-5-9-16-28)33(42)39-31(18-24-11-6-4-7-12-24)32(41)23-38-22-25-13-10-14-27(17-25)34(35,36)37/h4-17,19-21,31-32,38,41H,3,18,22-23H2,1-2H3,(H,39,42)/t31-,32+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
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 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))		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/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...

J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
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/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 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50322882
PNG
(CHEMBL1210359 | N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLA...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N(c1ccccc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C35H47N5O5S/c1-4-36-29-21-27(22-31(23-29)40(46(3,44)45)30-18-12-7-13-19-30)35(43)39-32(20-26-14-8-5-9-15-26)33(41)24-37-25(2)34(42)38-28-16-10-6-11-17-28/h5,7-9,12-15,18-19,21-23,25,28,32-33,36-37,41H,4,6,10-11,16-17,20,24H2,1-3H3,(H,38,42)(H,39,43)/t25-,32-,33+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50132477
PNG
(CHEMBL3632716 | US9751873, Example 127)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)C(CO)CC1COC1 |r|
Show InChI InChI=1S/C24H29F2NO4S/c1-16-7-8-24(18-5-3-2-4-6-18)32(29,30)27(16)12-19-10-23(26)21(11-22(19)25)20(13-28)9-17-14-31-15-17/h2-6,10-11,16-17,20,24,28H,7-9,12-15H2,1H3/t16-,20?,24+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338466
PNG
((7R)-2-[[2,5-difluoro-4-[4-(1,2,4- triazol-4-yl)-1...)
Show SMILES Fc1cc(N2CCC(CC2)n2cnnc2)c(F)cc1CN1CCCC[C@H](c2ccccc2)S1(=O)=O |r|
Show InChI InChI=1S/C25H29F2N5O2S/c26-22-15-24(30-12-9-21(10-13-30)31-17-28-29-18-31)23(27)14-20(22)16-32-11-5-4-8-25(35(32,33)34)19-6-2-1-3-7-19/h1-3,6-7,14-15,17-18,21,25H,4-5,8-13,16H2/t25-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
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 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 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
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))		BDBM26786
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(OC)c1 |r|
Show InChI InChI=1S/C31H39FN4O5S/c1-3-34-24-18-26(30(32)28(19-24)36-14-7-8-15-42(36,39)40)31(38)35-27(17-22-10-5-4-6-11-22)29(37)21-33-20-23-12-9-13-25(16-23)41-2/h4-6,9-13,16,18-19,27,29,33-34,37H,3,7-8,14-15,17,20-21H2,1-2H3,(H,35,38)/t27-,29+/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 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50322916
PNG
(3-cyclopentyl-N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(...)
Show SMILES CS(=O)(=O)N(c1ccccc1)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)C1CCCC1 |r|
Show InChI InChI=1S/C37H40F3N3O4S/c1-48(46,47)43(32-17-6-3-7-18-32)33-22-29(28-14-8-9-15-28)21-30(23-33)36(45)42-34(20-26-11-4-2-5-12-26)35(44)25-41-24-27-13-10-16-31(19-27)37(38,39)40/h2-7,10-13,16-19,21-23,28,34-35,41,44H,8-9,14-15,20,24-25H2,1H3,(H,42,45)/t34-,35+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50132478
PNG
(CHEMBL3634609 | US9751873, Example 157)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2n1cnnc1)c1cc(F)c(CN2CCCC[C@@H](c3ccccc3)S2(=O)=O)cc1F |r|
Show InChI InChI=1S/C25H27F2N5O2S/c26-21-11-23(30-13-19-20(14-30)25(19)31-15-28-29-16-31)22(27)10-18(21)12-32-9-5-4-8-24(35(32,33)34)17-6-2-1-3-7-17/h1-3,6-7,10-11,15-16,19-20,24-25H,4-5,8-9,12-14H2/t19-,20+,24-,25+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
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))		BDBM50322884
PNG
(CHEMBL1210361 | N-((2S,3R)-3-hydroxy-1-phenyl-4-(3...)
Show SMILES CC(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N(c1ccccc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C35H38F3N3O4S/c1-24(2)27-19-28(21-31(20-27)41(46(3,44)45)30-15-8-5-9-16-30)34(43)40-32(18-25-11-6-4-7-12-25)33(42)23-39-22-26-13-10-14-29(17-26)35(36,37)38/h4-17,19-21,24,32-33,39,42H,18,22-23H2,1-3H3,(H,40,43)/t32-,33+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50132478
PNG
(CHEMBL3634609 | US9751873, Example 157)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2n1cnnc1)c1cc(F)c(CN2CCCC[C@@H](c3ccccc3)S2(=O)=O)cc1F |r|
Show InChI InChI=1S/C25H27F2N5O2S/c26-21-11-23(30-13-19-20(14-30)25(19)31-15-28-29-16-31)22(27)10-18(21)12-32-9-5-4-8-24(35(32,33)34)17-6-2-1-3-7-17/h1-3,6-7,10-11,15-16,19-20,24-25H,4-5,8-9,12-14H2/t19-,20+,24-,25+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
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))		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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338335
PNG
((1R,5S,6S)-3-[2,5-Difluoro-4- ((3S,6R)-3-methyl-1,...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)N1C[C@H]2[C@@H](C1)C2n1cnnc1 |r|
Show InChI InChI=1S/C25H27F2N5O2S/c1-16-7-8-24(17-5-3-2-4-6-17)35(33,34)32(16)11-18-9-22(27)23(10-21(18)26)30-12-19-20(13-30)25(19)31-14-28-29-15-31/h2-6,9-10,14-16,19-20,24-25H,7-8,11-13H2,1H3/t16-,19-,20+,24+,25?/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
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...

J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26774
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(2S,3R)-3-hydr...)
Show SMILES CCCc1cc(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/C32H38F3N3O4S/c1-2-9-24-16-26(20-28(18-24)38-14-6-7-15-43(38,41)42)31(40)37-29(19-23-10-4-3-5-11-23)30(39)22-36-21-25-12-8-13-27(17-25)32(33,34)35/h3-5,8,10-13,16-18,20,29-30,36,39H,2,6-7,9,14-15,19,21-22H2,1H3,(H,37,40)/t29-,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 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26776
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-ethoxy-N-[(2S,3...)
Show SMILES CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C31H36F3N3O6S/c1-2-42-27-18-24(17-25(19-27)37-13-6-7-14-44(37,40)41)30(39)36-28(16-22-9-4-3-5-10-22)29(38)21-35-20-23-11-8-12-26(15-23)43-31(32,33)34/h3-5,8-12,15,17-19,28-29,35,38H,2,6-7,13-14,16,20-21H2,1H3,(H,36,39)/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 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26777
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(OC(F)(F)F)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C31H37F3N4O5S/c1-2-36-25-17-24(18-26(19-25)38-13-6-7-14-44(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-27(15-23)43-31(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 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26782
PNG
(N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(3...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C31H38F2N4O5S/c1-3-35-26-15-23(16-27(18-26)37-9-4-5-10-43(37,40)41)31(39)36-29(14-22-11-24(32)17-25(33)12-22)30(38)20-34-19-21-7-6-8-28(13-21)42-2/h6-8,11-13,15-18,29-30,34-35,38H,3-5,9-10,14,19-20H2,1-2H3,(H,36,39)/t29-,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 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
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
Protein kinase C beta type


(Rattus norvegicus (rat))		BDBM50282632
PNG
(3-((3aR,10aR)-2-Methyl-2,3,3a,4,10,10a-hexahydro-1...)
Show SMILES CN1C[C@@H]2Cc3c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c4ccccc4n3C[C@H]2C1 |r,t:7|
Show InChI InChI=1S/C28H26N4O2/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34)/t16-,17+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C beta 1

Bioorg Med Chem Lett 4: 1303-1308 (1994)


Article DOI: 10.1016/S0960-894X(01)80349-8
BindingDB Entry DOI: 10.7270/Q27H1JJ4
More data for this
Ligand-Target Pair
Protein kinase C gamma type


(Rattus norvegicus)		BDBM50282632
PNG
(3-((3aR,10aR)-2-Methyl-2,3,3a,4,10,10a-hexahydro-1...)
Show SMILES CN1C[C@@H]2Cc3c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c4ccccc4n3C[C@H]2C1 |r,t:7|
Show InChI InChI=1S/C28H26N4O2/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34)/t16-,17+/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C gamma (PKC)

Bioorg Med Chem Lett 4: 1303-1308 (1994)


Article DOI: 10.1016/S0960-894X(01)80349-8
BindingDB Entry DOI: 10.7270/Q27H1JJ4
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338336
PNG
((1S,5R,6S)-3-[2,5-Difluoro-4- ((3S,6S)-3-methyl-1,...)
Show SMILES C[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)N1C[C@H]2[C@@H](C1)C2n1cnnc1 |r|
Show InChI InChI=1S/C25H27F2N5O2S/c1-16-7-8-24(17-5-3-2-4-6-17)35(33,34)32(16)11-18-9-22(27)23(10-21(18)26)30-12-19-20(13-30)25(19)31-14-28-29-15-31/h2-6,9-10,14-16,19-20,24-25H,7-8,11-13H2,1H3/t16-,19-,20+,24-,25?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM26787
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(2S,3R)-4-{[(1...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cnn(CC)c1 |r|
Show InChI InChI=1S/C29H39FN6O4S/c1-3-32-23-15-24(28(30)26(16-23)36-12-8-9-13-41(36,39)40)29(38)34-25(14-21-10-6-5-7-11-21)27(37)19-31-17-22-18-33-35(4-2)20-22/h5-7,10-11,15-16,18,20,25,27,31-32,37H,3-4,8-9,12-14,17,19H2,1-2H3,(H,34,38)/t25-,27+/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 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50322886
PNG
(CHEMBL1210363 | N-((2S,3R)-3-hydroxy-1-phenyl-4-(3...)
Show SMILES CS(=O)(=O)N(c1ccccc1)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O |r|
Show InChI InChI=1S/C36H37F3N4O5S/c1-49(47,48)43(29-14-6-3-7-15-29)31-21-27(20-30(22-31)42-17-9-16-34(42)45)35(46)41-32(19-25-10-4-2-5-11-25)33(44)24-40-23-26-12-8-13-28(18-26)36(37,38)39/h2-8,10-15,18,20-22,32-33,40,44H,9,16-17,19,23-24H2,1H3,(H,41,46)/t32-,33+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
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))		BDBM26773
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-ethoxy-N-[(2S,3...)
Show SMILES CCOc1cc(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/C31H36F3N3O5S/c1-2-42-27-18-24(17-26(19-27)37-13-6-7-14-43(37,40)41)30(39)36-28(16-22-9-4-3-5-10-22)29(38)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35,38H,2,6-7,13-14,16,20-21H2,1H3,(H,36,39)/t28-,29+/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 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Protein kinase C beta type


(Rattus norvegicus (rat))		BDBM50282632
PNG
(3-((3aR,10aR)-2-Methyl-2,3,3a,4,10,10a-hexahydro-1...)
Show SMILES CN1C[C@@H]2Cc3c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c4ccccc4n3C[C@H]2C1 |r,t:7|
Show InChI InChI=1S/C28H26N4O2/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34)/t16-,17+/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C beta

Bioorg Med Chem Lett 4: 1303-1308 (1994)


Article DOI: 10.1016/S0960-894X(01)80349-8
BindingDB Entry DOI: 10.7270/Q27H1JJ4
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338400
PNG
(8-[3-fluoro-4-[[3S,6R)-3-methyl- 1,1-dioxo-6-pheny...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(cc1F)N1CCC2(CC1)N(C)C(=O)N(C)C2=O |r|
Show InChI InChI=1S/C28H34FN3O4S/c1-19-9-12-24(20-7-5-4-6-8-20)37(35,36)25(19)17-21-10-11-22(18-23(21)29)32-15-13-28(14-16-32)26(33)30(2)27(34)31(28)3/h4-8,10-11,18-19,24-25H,9,12-17H2,1-3H3/t19-,24+,25?/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338436
PNG
(1-[4-[4-[[(6S)-5,5-dioxo-6-phenyl- 5$1{circumflex ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN2C3(CC3)CC[C@H](c3ccccc3)S2(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C25H30FN3O3S/c1-19(30)27-13-15-28(16-14-27)22-8-7-21(23(26)17-22)18-29-25(11-12-25)10-9-24(33(29,31)32)20-5-3-2-4-6-20/h2-8,17,24H,9-16,18H2,1H3/t24-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50132477
PNG
(CHEMBL3632716 | US9751873, Example 127)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)C(CO)CC1COC1 |r|
Show InChI InChI=1S/C24H29F2NO4S/c1-16-7-8-24(18-5-3-2-4-6-18)32(29,30)27(16)12-19-10-23(26)21(11-22(19)25)20(13-28)9-17-14-31-15-17/h2-6,10-11,16-17,20,24,28H,7-9,12-15H2,1H3/t16-,20?,24+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM338459
PNG
((3S,6S)-2-[[2,5-difluoro-4- [(1R,5S)-6-(1,2,4-tria...)
Show SMILES CC[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)N1C[C@H]2[C@@H](C1)[C@@H]2n1cnnc1 |r|
Show InChI InChI=1S/C26H29F2N5O2S/c1-2-19-8-9-25(17-6-4-3-5-7-17)36(34,35)33(19)12-18-10-23(28)24(11-22(18)27)31-13-20-21(14-31)26(20)32-15-29-30-16-32/h3-7,10-11,15-16,19-21,25-26H,2,8-9,12-14H2,1H3/t19-,20-,21+,25-,26+/m0/s1
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antibodypedia
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US Patent
n/an/a 7n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand...

US Patent US9751873 (2017)


BindingDB Entry DOI: 10.7270/Q2BC41NZ
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
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PDB
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Similars
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PDB
Article
PubMed
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)
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