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Compile Data Set for Download or QSAR

Found 129 hits with Last Name = 'alig' and Initial = 'l'   
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
Coagulation factor VII


(Homo sapiens (Human))
BDBM13554
PNG
((2S)-2-{2-[2-(benzenesulfonyl)-4-(benzyloxy)-5-met...)
Show SMILES COc1cc(C(Nc2ccc(cc2)C(N)=N)C(=O)N[C@H](C(O)=O)c2ccccc2)c(cc1OCc1ccccc1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C37H34N4O7S/c1-47-30-21-29(32(49(45,46)28-15-9-4-10-16-28)22-31(30)48-23-24-11-5-2-6-12-24)34(40-27-19-17-26(18-20-27)35(38)39)36(42)41-33(37(43)44)25-13-7-3-8-14-25/h2-22,33-34,40H,23H2,1H3,(H3,38,39)(H,41,42)(H,43,44)/t33-,34?/m0/s1
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2 -49.2n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
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
Coagulation factor VII


(Homo sapiens (Human))
BDBM13552
PNG
((2S)-2-[(2R)-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[...)
Show SMILES COc1cc(ccc1OCc1ccccc1)[C@@H](Nc1ccc(cc1)C(N)=N)C(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H30N4O5/c1-39-26-18-23(14-17-25(26)40-19-20-8-4-2-5-9-20)27(34-24-15-12-22(13-16-24)29(32)33)30(36)35-28(31(37)38)21-10-6-3-7-11-21/h2-18,27-28,34H,19H2,1H3,(H3,32,33)(H,35,36)(H,37,38)/t27-,28+/m1/s1
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4 -47.5n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
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))
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))
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
Coagulation factor VII


(Homo sapiens (Human))
BDBM13555
PNG
((2S)-2-{2-[4-(benzyloxy)-5-methoxy-2-(2-phenylacet...)
Show SMILES COc1cc(C(Nc2ccc(cc2)C(N)=N)C(=O)N[C@H](C(O)=O)c2ccccc2)c(cc1OCc1ccccc1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C39H36N4O6/c1-48-33-23-31(30(32(44)21-25-11-5-2-6-12-25)22-34(33)49-24-26-13-7-3-8-14-26)36(42-29-19-17-28(18-20-29)37(40)41)38(45)43-35(39(46)47)27-15-9-4-10-16-27/h2-20,22-23,35-36,42H,21,24H2,1H3,(H3,40,41)(H,43,45)(H,46,47)/t35-,36?/m0/s1
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7 -46.1n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
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
Coagulation factor VII


(Homo sapiens (Human))
BDBM13557
PNG
(2-[4-(benzyloxy)-3-ethoxyphenyl]-2-[(4-carbamimido...)
Show SMILES CCOc1cc(ccc1OCc1ccccc1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C24H25N3O4/c1-2-30-21-14-18(10-13-20(21)31-15-16-6-4-3-5-7-16)22(24(28)29)27-19-11-8-17(9-12-19)23(25)26/h3-14,22,27H,2,15H2,1H3,(H3,25,26)(H,28,29)
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28 -42.7n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13552
PNG
((2S)-2-[(2R)-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[...)
Show SMILES COc1cc(ccc1OCc1ccccc1)[C@@H](Nc1ccc(cc1)C(N)=N)C(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H30N4O5/c1-39-26-18-23(14-17-25(26)40-19-20-8-4-2-5-9-20)27(34-24-15-12-22(13-16-24)29(32)33)30(36)35-28(31(37)38)21-10-6-3-7-11-21/h2-18,27-28,34H,19H2,1H3,(H3,32,33)(H,35,36)(H,37,38)/t27-,28+/m1/s1
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35n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
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
Coagulation factor VII


(Homo sapiens (Human))
BDBM13562
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-[3-ethynyl-5-(o...)
Show SMILES NC(=N)c1ccc(NC(C(O)=O)c2cc(OC3CCOCC3)cc(c2)C#C)cc1
Show InChI InChI=1S/C22H23N3O4/c1-2-14-11-16(13-19(12-14)29-18-7-9-28-10-8-18)20(22(26)27)25-17-5-3-15(4-6-17)21(23)24/h1,3-6,11-13,18,20,25H,7-10H2,(H3,23,24)(H,26,27)
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38 -41.9n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13552
PNG
((2S)-2-[(2R)-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[...)
Show SMILES COc1cc(ccc1OCc1ccccc1)[C@@H](Nc1ccc(cc1)C(N)=N)C(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H30N4O5/c1-39-26-18-23(14-17-25(26)40-19-20-8-4-2-5-9-20)27(34-24-15-12-22(13-16-24)29(32)33)30(36)35-28(31(37)38)21-10-6-3-7-11-21/h2-18,27-28,34H,19H2,1H3,(H3,32,33)(H,35,36)(H,37,38)/t27-,28+/m1/s1
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40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
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
Trypsin


(Bos taurus (bovine))
BDBM13554
PNG
((2S)-2-{2-[2-(benzenesulfonyl)-4-(benzyloxy)-5-met...)
Show SMILES COc1cc(C(Nc2ccc(cc2)C(N)=N)C(=O)N[C@H](C(O)=O)c2ccccc2)c(cc1OCc1ccccc1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C37H34N4O7S/c1-47-30-21-29(32(49(45,46)28-15-9-4-10-16-28)22-31(30)48-23-24-11-5-2-6-12-24)34(40-27-19-17-26(18-20-27)35(38)39)36(42)41-33(37(43)44)25-13-7-3-8-14-25/h2-22,33-34,40H,23H2,1H3,(H3,38,39)(H,41,42)(H,43,44)/t33-,34?/m0/s1
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50n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13560
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-[3-ethyl-5-(oxa...)
Show SMILES CCc1cc(OC2CCOCC2)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C22H27N3O4/c1-2-14-11-16(13-19(12-14)29-18-7-9-28-10-8-18)20(22(26)27)25-17-5-3-15(4-6-17)21(23)24/h3-6,11-13,18,20,25H,2,7-10H2,1H3,(H3,23,24)(H,26,27)
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60 -40.8n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13556
PNG
(2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimid...)
Show SMILES COc1cc(ccc1OCc1ccccc1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C23H23N3O4/c1-29-20-13-17(9-12-19(20)30-14-15-5-3-2-4-6-15)21(23(27)28)26-18-10-7-16(8-11-18)22(24)25/h2-13,21,26H,14H2,1H3,(H3,24,25)(H,27,28)
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61 -40.8n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13567
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-{3-ethynyl-5-[(...)
Show SMILES NC(=N)c1ccc(NC(C(O)=O)c2cc(O[C@H]3CCOC3)cc(c2)C#C)cc1 |r|
Show InChI InChI=1S/C21H21N3O4/c1-2-13-9-15(11-18(10-13)28-17-7-8-27-12-17)19(21(25)26)24-16-5-3-14(4-6-16)20(22)23/h1,3-6,9-11,17,19,24H,7-8,12H2,(H3,22,23)(H,25,26)/t17-,19?/m0/s1
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65 -40.6n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13561
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-[3-ethenyl-5-(o...)
Show SMILES NC(=N)c1ccc(NC(C(O)=O)c2cc(OC3CCOCC3)cc(C=C)c2)cc1
Show InChI InChI=1S/C22H25N3O4/c1-2-14-11-16(13-19(12-14)29-18-7-9-28-10-8-18)20(22(26)27)25-17-5-3-15(4-6-17)21(23)24/h2-6,11-13,18,20,25H,1,7-10H2,(H3,23,24)(H,26,27)
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69 -40.5n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13556
PNG
(2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimid...)
Show SMILES COc1cc(ccc1OCc1ccccc1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C23H23N3O4/c1-29-20-13-17(9-12-19(20)30-14-15-5-3-2-4-6-15)21(23(27)28)26-18-10-7-16(8-11-18)22(24)25/h2-13,21,26H,14H2,1H3,(H3,24,25)(H,27,28)
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74n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13555
PNG
((2S)-2-{2-[4-(benzyloxy)-5-methoxy-2-(2-phenylacet...)
Show SMILES COc1cc(C(Nc2ccc(cc2)C(N)=N)C(=O)N[C@H](C(O)=O)c2ccccc2)c(cc1OCc1ccccc1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C39H36N4O6/c1-48-33-23-31(30(32(44)21-25-11-5-2-6-12-25)22-34(33)49-24-26-13-7-3-8-14-26)36(42-29-19-17-28(18-20-29)37(40)41)38(45)43-35(39(46)47)27-15-9-4-10-16-27/h2-20,22-23,35-36,42H,21,24H2,1H3,(H3,40,41)(H,43,45)(H,46,47)/t35-,36?/m0/s1
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80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13557
PNG
(2-[4-(benzyloxy)-3-ethoxyphenyl]-2-[(4-carbamimido...)
Show SMILES CCOc1cc(ccc1OCc1ccccc1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C24H25N3O4/c1-2-30-21-14-18(10-13-20(21)31-15-16-6-4-3-5-7-16)22(24(28)29)27-19-11-8-17(9-12-19)23(25)26/h3-14,22,27H,2,15H2,1H3,(H3,25,26)(H,28,29)
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85n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13563
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-{3-ethoxy-5-[(4...)
Show SMILES CCOc1cc(O[C@H]2CC[C@H](O)CC2)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O |r,wU:7.6,wD:10.10,(-7.94,9.1,;-6.61,8.33,;-5.27,9.1,;-3.94,8.33,;-2.61,9.1,;-1.27,8.33,;.06,9.1,;1.39,8.33,;2.73,9.1,;4.06,8.33,;4.06,6.79,;5.4,6.02,;2.73,6.02,;1.39,6.79,;-1.27,6.79,;-2.61,6.02,;-3.94,6.79,;-2.61,4.48,;-1.27,3.71,;-1.27,2.17,;-2.61,1.4,;-2.61,-.14,;-1.27,-.91,;.06,-.14,;.06,1.4,;-1.27,-2.45,;-2.61,-3.22,;.06,-3.22,;-3.94,3.71,;-5.27,4.48,;-3.94,2.17,)|
Show InChI InChI=1S/C23H29N3O5/c1-2-30-19-11-15(12-20(13-19)31-18-9-7-17(27)8-10-18)21(23(28)29)26-16-5-3-14(4-6-16)22(24)25/h3-6,11-13,17-18,21,26-27H,2,7-10H2,1H3,(H3,24,25)(H,28,29)/t17-,18-,21?
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110 -39.3n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
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
Coagulation factor VII


(Homo sapiens (Human))
BDBM13570
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{3-ethoxy-...)
Show SMILES CCOc1cc(O[C@H]2CCOC2)cc(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O |r|
Show InChI InChI=1S/C21H25N3O5/c1-2-28-17-9-14(10-18(11-17)29-16-7-8-27-12-16)19(21(25)26)24-15-5-3-13(4-6-15)20(22)23/h3-6,9-11,16,19,24H,2,7-8,12H2,1H3,(H3,22,23)(H,25,26)/t16-,19+/m0/s1
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120 -39.1n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13569
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-{3-ethynyl-5-[(...)
Show SMILES NC(=N)c1ccc(NC(C(O)=O)c2cc(O[C@@H]3CCOC3)cc(c2)C#C)cc1 |r|
Show InChI InChI=1S/C21H21N3O4/c1-2-13-9-15(11-18(10-13)28-17-7-8-27-12-17)19(21(25)26)24-16-5-3-14(4-6-16)20(22)23/h1,3-6,9-11,17,19,24H,7-8,12H2,(H3,22,23)(H,25,26)/t17-,19?/m1/s1
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129 -38.9n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13571
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3-ethoxy-5-phe...)
Show SMILES CCOc1cc(cc(c1)-c1ccccc1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C23H23N3O3/c1-2-29-20-13-17(15-6-4-3-5-7-15)12-18(14-20)21(23(27)28)26-19-10-8-16(9-11-19)22(24)25/h3-14,21,26H,2H2,1H3,(H3,24,25)(H,27,28)
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130 -38.9n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13559
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-[3-ethoxy-5-(ox...)
Show SMILES CCOc1cc(OC2CCOCC2)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C22H27N3O5/c1-2-29-18-11-15(12-19(13-18)30-17-7-9-28-10-8-17)20(22(26)27)25-16-5-3-14(4-6-16)21(23)24/h3-6,11-13,17,20,25H,2,7-10H2,1H3,(H3,23,24)(H,26,27)
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140 -38.7n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13564
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-{3-ethoxy-5-[(1...)
Show SMILES CCOc1cc(OC2CCN(CC2)S(C)(=O)=O)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C23H30N4O6S/c1-3-32-19-12-16(21(23(28)29)26-17-6-4-15(5-7-17)22(24)25)13-20(14-19)33-18-8-10-27(11-9-18)34(2,30)31/h4-7,12-14,18,21,26H,3,8-11H2,1-2H3,(H3,24,25)(H,28,29)
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180 -38.1n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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190 -38.0n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
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
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