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Compile Data Set for Download or QSAR

Found 1074 hits with Last Name = 'mayweg' and Initial = 'av'   
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86998
PNG
((2,2-bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,3]...)
Show SMILES Fc1ccc(c(F)c1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCCCC1)c1ccc(F)cc1F
Show InChI InChI=1S/C25H18F5NO3/c26-14-4-6-17(20(29)10-14)25(18-7-5-15(27)11-21(18)30)33-22-12-16(19(28)13-23(22)34-25)24(32)31-8-2-1-3-9-31/h4-7,10-13H,1-3,8-9H2
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1n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87007
PNG
((2-(2,4-dichlorophenyl)-6-fluoro-2-(4-methoxypheny...)
Show SMILES COc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H22Cl2FNO4/c1-32-18-8-5-16(6-9-18)26(20-10-7-17(27)13-21(20)28)33-23-14-19(22(29)15-24(23)34-26)25(31)30-11-3-2-4-12-30/h5-10,13-15H,2-4,11-12H2,1H3
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2n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM86984
PNG
((R)-[2-(2,4-dichloro-phenyl)-6-fluoro-2-(4-fluoro-...)
Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H17Cl2F2NO4/c25-15-3-6-18(19(26)11-15)24(14-1-4-16(27)5-2-14)32-21-12-17(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2
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3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86989
PNG
(1-(2,2-bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,...)
Show SMILES Fc1ccc(c(F)c1)C1(Oc2cc(F)c(cc2O1)S(=O)(=O)N1CCC(F)(F)CC1)c1ccc(F)cc1F
Show InChI InChI=1S/C24H16F7NO4S/c25-13-1-3-15(17(27)9-13)24(16-4-2-14(26)10-18(16)28)35-20-11-19(29)22(12-21(20)36-24)37(33,34)32-7-5-23(30,31)6-8-32/h1-4,9-12H,5-8H2
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3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86984
PNG
((R)-[2-(2,4-dichloro-phenyl)-6-fluoro-2-(4-fluoro-...)
Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H17Cl2F2NO4/c25-15-3-6-18(19(26)11-15)24(14-1-4-16(27)5-2-14)32-21-12-17(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2
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3.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86984
PNG
((R)-[2-(2,4-dichloro-phenyl)-6-fluoro-2-(4-fluoro-...)
Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H17Cl2F2NO4/c25-15-3-6-18(19(26)11-15)24(14-1-4-16(27)5-2-14)32-21-12-17(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2
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4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86995
PNG
((2-(2,4-dichlorophenyl)-6-fluoro-2-(2-fluorophenyl...)
Show SMILES Fc1ccccc1C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H17Cl2F2NO4/c25-14-5-6-16(18(26)11-14)24(17-3-1-2-4-19(17)27)32-21-12-15(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2
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4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87003
PNG
((2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl...)
Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H19Cl2F2NO3/c26-16-6-9-19(20(27)12-16)25(15-4-7-17(28)8-5-15)32-22-13-18(21(29)14-23(22)33-25)24(31)30-10-2-1-3-11-30/h4-9,12-14H,1-3,10-11H2
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4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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6n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86997
PNG
((6-fluoro-2,2-bis(4-fluorophenyl)benzo[d][1,3]diox...)
Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCCCC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H20F3NO3/c26-18-8-4-16(5-9-18)25(17-6-10-19(27)11-7-17)31-22-14-20(21(28)15-23(22)32-25)24(30)29-12-2-1-3-13-29/h4-11,14-15H,1-3,12-13H2
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7n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86992
PNG
((2,2-bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,3]...)
Show SMILES Fc1ccc(c(F)c1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(F)cc1F
Show InChI InChI=1S/C24H16F5NO4/c25-13-1-3-16(19(28)9-13)24(17-4-2-14(26)10-20(17)29)33-21-11-15(18(27)12-22(21)34-24)23(31)30-5-7-32-8-6-30/h1-4,9-12H,5-8H2
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7n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM29094
PNG
((+/-)-SLV319 | (S)-3-(4-chlorophenyl)-N-(4-chlorop...)
Show SMILES CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:1.0,c:18|
Show InChI InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)
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8n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87009
PNG
(4-(2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophen...)
Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)S(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H17Cl2F2NO5S/c24-15-3-6-17(18(25)11-15)23(14-1-4-16(26)5-2-14)32-20-12-19(27)22(13-21(20)33-23)34(29,30)28-7-9-31-10-8-28/h1-6,11-13H,7-10H2
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9n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86986
PNG
((6-fluoro-2,2-diphenylbenzo[d][1,3]dioxol-5-yl)(pi...)
Show SMILES Fc1cc2OC(Oc2cc1C(=O)N1CCCCC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H22FNO3/c26-21-17-23-22(16-20(21)24(28)27-14-8-3-9-15-27)29-25(30-23,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2
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11n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87000
PNG
(1-(2,2-diphenyl-benzo[1,3]dioxole-5-sulfonyl)-4-(4...)
Show SMILES Fc1ccc(cc1)C1=CCN(CC1)S(=O)(=O)c1ccc2OC(Oc2c1)(c1ccccc1)c1ccccc1 |t:8|
Show InChI InChI=1S/C30H24FNO4S/c31-26-13-11-22(12-14-26)23-17-19-32(20-18-23)37(33,34)27-15-16-28-29(21-27)36-30(35-28,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-17,21H,18-20H2
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13n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86999
PNG
((2,2-diphenyl-[1,3]dioxolo[4,5-c]pyridin-6-yl)-pip...)
Show SMILES O=C(N1CCCCC1)c1cc2OC(Oc2cn1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H22N2O3/c27-23(26-14-8-3-9-15-26)20-16-21-22(17-25-20)29-24(28-21,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2
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13n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86993
PNG
((6-fluoro-2,2-diphenyl-benzo[1,3]dioxol-5-yl)-morp...)
Show SMILES Fc1cc2OC(Oc2cc1C(=O)N1CCOCC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20FNO4/c25-20-16-22-21(15-19(20)23(27)26-11-13-28-14-12-26)29-24(30-22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16H,11-14H2
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15n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87006
PNG
((6-fluoro-2,2-bis(4-fluorophenyl)benzo[d][1,3]diox...)
Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(F)cc1
Show InChI InChI=1S/C24H18F3NO4/c25-17-5-1-15(2-6-17)24(16-3-7-18(26)8-4-16)31-21-13-19(20(27)14-22(21)32-24)23(29)28-9-11-30-12-10-28/h1-8,13-14H,9-12H2
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18n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87012
PNG
(4-(2,2-bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,...)
Show SMILES Fc1ccc(c(F)c1)C1(Oc2cc(F)c(cc2O1)S(=O)(=O)N1CCOCC1)c1ccc(F)cc1F
Show InChI InChI=1S/C23H16F5NO5S/c24-13-1-3-15(17(26)9-13)23(16-4-2-14(25)10-18(16)27)33-20-11-19(28)22(12-21(20)34-23)35(30,31)29-5-7-32-8-6-29/h1-4,9-12H,5-8H2
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25n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86991
PNG
((2,2-diphenylbenzo[d][1,3]dioxol-5-yl)(piperidin-1...)
Show SMILES O=C(N1CCCCC1)c1ccc2OC(Oc2c1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H23NO3/c27-24(26-16-8-3-9-17-26)19-14-15-22-23(18-19)29-25(28-22,20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-15,18H,3,8-9,16-17H2
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28n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87001
PNG
((2-(2,4-dichlorophenyl)-2-(4-fluorophenyl)benzo[d]...)
Show SMILES Fc1ccc(cc1)C1(Oc2ccc(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H18Cl2FNO4/c25-17-4-7-19(20(26)14-17)24(16-2-5-18(27)6-3-16)31-21-8-1-15(13-22(21)32-24)23(29)28-9-11-30-12-10-28/h1-8,13-14H,9-12H2
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30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86984
PNG
((R)-[2-(2,4-dichloro-phenyl)-6-fluoro-2-(4-fluoro-...)
Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H17Cl2F2NO4/c25-15-3-6-18(19(26)11-15)24(14-1-4-16(27)5-2-14)32-21-12-17(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2
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35n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87004
PNG
(1-(2,2-diphenyl-benzo[1,3]dioxole-5-sulfonyl)-pipe...)
Show SMILES O=S(=O)(N1CCCCC1)c1ccc2OC(Oc2c1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H23NO4S/c26-30(27,25-16-8-3-9-17-25)21-14-15-22-23(18-21)29-24(28-22,19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-2,4-7,10-15,18H,3,8-9,16-17H2
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38n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87011
PNG
((S)-(2,2-bis(2,4-difluorophenyl)-6-fluorobenzo[d][...)
Show SMILES COC1CCCN1C(=O)c1cc2OC(Oc2cc1F)(c1ccc(F)cc1F)c1ccc(F)cc1F
Show InChI InChI=1S/C25H18F5NO4/c1-33-23-3-2-8-31(23)24(32)15-11-21-22(12-18(15)28)35-25(34-21,16-6-4-13(26)9-19(16)29)17-7-5-14(27)10-20(17)30/h4-7,9-12,23H,2-3,8H2,1H3
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46n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87008
PNG
((2,2-diphenylbenzo[d][1,3]dioxol-5-yl)(morpholino)...)
Show SMILES O=C(N1CCOCC1)c1ccc2OC(Oc2c1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H21NO4/c26-23(25-13-15-27-16-14-25)18-11-12-21-22(17-18)29-24(28-21,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17H,13-16H2
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50n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87005
PNG
((6-(methylsulfonyl)-1-pentyl-1H-indol-3-yl)(naphth...)
Show SMILES CCCCCn1cc(C(=O)c2ccc3ccccc3c2)c2ccc(cc12)S(C)(=O)=O
Show InChI InChI=1S/C25H25NO3S/c1-3-4-7-14-26-17-23(22-13-12-21(16-24(22)26)30(2,28)29)25(27)20-11-10-18-8-5-6-9-19(18)15-20/h5-6,8-13,15-17H,3-4,7,14H2,1-2H3
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110n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86988
PNG
((6-chloro-2,2-diphenyl-benzo[1,3]dioxol-5-yl)-morp...)
Show SMILES Clc1cc2OC(Oc2cc1C(=O)N1CCOCC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20ClNO4/c25-20-16-22-21(15-19(20)23(27)26-11-13-28-14-12-26)29-24(30-22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16H,11-14H2
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216n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86990
PNG
(6-(morpholine-4-carbonyl)-2,2-diphenyl-benzo[1,3]d...)
Show SMILES O=C(N1CCOCC1)c1cc2OC(Oc2cc1C#N)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H20N2O4/c26-17-18-15-22-23(16-21(18)24(28)27-11-13-29-14-12-27)31-25(30-22,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15-16H,11-14H2
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277n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86994
PNG
((6-methyl-2,2-diphenyl-benzo[1,3]dioxol-5-yl)-morp...)
Show SMILES Cc1cc2OC(Oc2cc1C(=O)N1CCOCC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H23NO4/c1-18-16-22-23(17-21(18)24(27)26-12-14-28-15-13-26)30-25(29-22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16-17H,12-15H2,1H3
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509n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86985
PNG
((6-bromo-2,2-diphenyl-benzo[1,3]dioxol-5-yl)-morph...)
Show SMILES Brc1cc2OC(Oc2cc1C(=O)N1CCOCC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20BrNO4/c25-20-16-22-21(15-19(20)23(27)26-11-13-28-14-12-26)29-24(30-22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16H,11-14H2
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873n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86996
PNG
(4-[6-fluoro-2,2-bis-(4-fluoro-phenyl)-benzo[1,3]di...)
Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(CN3CCOCC3)cc2O1)c1ccc(F)cc1
Show InChI InChI=1S/C24H20F3NO3/c25-19-5-1-17(2-6-19)24(18-3-7-20(26)8-4-18)30-22-13-16(21(27)14-23(22)31-24)15-28-9-11-29-12-10-28/h1-8,13-14H,9-12,15H2
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1.00E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM87010
PNG
(1-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-yl)...)
Show SMILES Clc1ccc(cc1)C1=CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1 |t:8|
Show InChI InChI=1S/C26H24ClNO/c27-24-13-11-20(12-14-24)21-15-17-28(18-16-21)26(29)19-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-15,25H,16-19H2
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1.50E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM87000
PNG
(1-(2,2-diphenyl-benzo[1,3]dioxole-5-sulfonyl)-4-(4...)
Show SMILES Fc1ccc(cc1)C1=CCN(CC1)S(=O)(=O)c1ccc2OC(Oc2c1)(c1ccccc1)c1ccccc1 |t:8|
Show InChI InChI=1S/C30H24FNO4S/c31-26-13-11-22(12-14-26)23-17-19-32(20-18-23)37(33,34)27-15-16-28-29(21-27)36-30(35-28,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-17,21H,18-20H2
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>1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Med Chem 51: 2115-27 (2008)


Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z
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 |r,t:25|
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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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))
BDBM50432615
PNG
(CHEMBL2347197)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F |r,t:2|
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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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))
BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6|
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))
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 |r,t:2|
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))
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 |r,c:6|
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)
Cyclin-C


(Homo sapiens (Human))
BDBM50260952
PNG
(CHEMBL4104489)
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n/an/a 3n/an/an/an/an/an/a



Medicinal Chemistry, Roche Innovation Center Shanghai, Bldg 5, 720 Cailun Road, Shanghai 201203, China. Electronic address: cyrus.han@roche.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4488-4492 (2017)


Article DOI: 10.1016/j.bmcl.2017.07.080
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50444549
PNG
(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N |r|
Show InChI InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in renal leiomyoblastoma cells


J Med Chem 58: 8054-65 (2015)


BindingDB Entry DOI: 10.7270/Q2K0763C
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 |r,t:2|
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
Cyclin-C


(Homo sapiens (Human))
BDBM50248628
PNG
(CHEMBL4072496)
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n/an/a 5n/an/an/an/an/an/a



Medicinal Chemistry, Roche Innovation Center Shanghai, Bldg 5, 720 Cailun Road, Shanghai 201203, China. Electronic address: cyrus.han@roche.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4488-4492 (2017)


Article DOI: 10.1016/j.bmcl.2017.07.080
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))
BDBM123867
PNG
(US8748418, 12)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22+/m0/s1
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n/an/a 5n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
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 |r,t:25|
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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n/an/a 6n/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
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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n/an/a 6n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in renal leiomyoblastoma cells


J Med Chem 58: 8054-65 (2015)


BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50260950
PNG
(CHEMBL4100387)
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n/an/a 8n/an/an/an/an/an/a



Medicinal Chemistry, Roche Innovation Center Shanghai, Bldg 5, 720 Cailun Road, Shanghai 201203, China. Electronic address: cyrus.han@roche.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4488-4492 (2017)


Article DOI: 10.1016/j.bmcl.2017.07.080
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 |r,c:6|
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
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50125049
PNG
(CHEMBL3623830)
Show SMILES CCC(=O)N[C@@H]1CCCc2c1cncc2-c1ccc(cc1)C#N |r|
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
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n/an/a 9n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


BindingDB Entry DOI: 10.7270/Q2K0763C
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 |r,t:1|
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 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 |r,t:22|
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
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