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Compile Data Set for Download or QSAR

Found 1533 hits with Last Name = 'bordas' and Initial = 'v'   
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
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8336
PNG
(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-...)
Show SMILES O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1
Show InChI InChI=1S/C14H12N6O/c21-14(8-3-4-8)16-12-10-6-11(9-2-1-5-15-7-9)17-19-13(10)20-18-12/h1-2,5-8H,3-4H2,(H2,16,18,19,20,21)
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0.0800 -57.1n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1021/jm070566z
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8337
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES Fc1cccc(c1F)-c1cc2c(NC(=O)C3CCCC3)n[nH]c2nn1
Show InChI InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25)
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0.110 -56.3n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1021/jm070566z
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8339
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC(=O)Nc2n[nH]c3nnc(cc23)-c2cccc(F)c2F)CC1
Show InChI InChI=1S/C20H22F2N6O/c1-2-28-8-6-12(7-9-28)10-17(29)23-19-14-11-16(24-26-20(14)27-25-19)13-4-3-5-15(21)18(13)22/h3-5,11-12H,2,6-10H2,1H3,(H2,23,25,26,27,29)
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0.190 -54.9n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1021/jm070566z
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17156
PNG
(3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
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0.5 -52.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17156
PNG
(3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
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0.501 -52.5n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17196
PNG
((3R)-3-{4-[2-(3-methoxy-4-{[(2-methylphenyl)carbam...)
Show SMILES COc1cc(CC(=O)Nc2ccc(cc2)[C@H](C)CC(O)=O)ccc1NC(=O)Nc1ccccc1C |r|
Show InChI InChI=1S/C27H29N3O5/c1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(15-24(23)35-3)16-25(31)28-21-11-9-20(10-12-21)18(2)14-26(32)33/h4-13,15,18H,14,16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34)/t18-/m1/s1
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0.790 -51.4n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17169
PNG
((3R)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carba...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C31H31N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
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0.790 -51.4n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17175
PNG
((3R)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3Cl)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-27(19)33-30(38)32-23-13-14-24(26(31)17-23)25-7-5-15-34(29(25)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1
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0.790n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8338
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1cccc(F)c1F
Show InChI InChI=1S/C19H20F2N6O/c1-2-27-8-6-11(7-9-27)19(28)22-17-13-10-15(23-25-18(13)26-24-17)12-4-3-5-14(20)16(12)21/h3-5,10-11H,2,6-9H2,1H3,(H2,22,24,25,26,28)
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0.950 -51.0n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1021/jm070566z
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17174
PNG
((3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(C)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-27(20)32-31(38)33-28-15-14-25(17-22(28)3)26-8-6-16-34(30(26)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17170
PNG
((3R)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(Cl)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17168
PNG
((3S)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carba...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C31H31N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1
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1 -50.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17167
PNG
((3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m1/s1
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1 -50.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17154
PNG
(3-{4-[(3-{3-methoxy-4-[(phenylcarbamoyl)amino]phen...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O5/c1-37-26-18-22(14-15-25(26)31-29(36)30-23-6-3-2-4-7-23)24-8-5-17-32(28(24)35)19-21-11-9-20(10-12-21)13-16-27(33)34/h2-12,14-15,17-18H,13,16,19H2,1H3,(H,33,34)(H2,30,31,36)
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1.58 -49.7n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17164
PNG
(3-(4-{[3-(4-{[(2,6-dimethylphenyl)carbamoyl]amino}...)
Show SMILES COc1cc(ccc1NC(=O)Nc1c(C)cccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C31H31N3O5/c1-20-6-4-7-21(2)29(20)33-31(38)32-26-15-14-24(18-27(26)39-3)25-8-5-17-34(30(25)37)19-23-11-9-22(10-12-23)13-16-28(35)36/h4-12,14-15,17-18H,13,16,19H2,1-3H3,(H,35,36)(H2,32,33,38)
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2 -49.2n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17172
PNG
((3R)-3-(4-{[3-(3-ethoxy-4-{[(2-methylphenyl)carbam...)
Show SMILES CCOc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C32H33N3O5/c1-4-40-29-19-25(15-16-28(29)34-32(39)33-27-10-6-5-8-21(27)2)26-9-7-17-35(31(26)38)20-23-11-13-24(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m1/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17177
PNG
((3S)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(Cl)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17165
PNG
(3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-13-23(14-16-24)25-6-4-18-32(28(25)35)19-22-10-8-21(9-11-22)12-17-27(33)34/h2-11,13-16,18H,12,17,19H2,1H3,(H,33,34)(H2,30,31,36)
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2 -49.2n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17181
PNG
((3S)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(C)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-27(20)32-31(38)33-28-15-14-25(17-22(28)3)26-8-6-16-34(30(26)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1
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2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17165
PNG
(3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-13-23(14-16-24)25-6-4-18-32(28(25)35)19-22-10-8-21(9-11-22)12-17-27(33)34/h2-11,13-16,18H,12,17,19H2,1H3,(H,33,34)(H2,30,31,36)
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2.51 -48.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17176
PNG
((3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3C)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-28(20)33-31(38)32-25-14-15-26(22(3)17-25)27-8-6-16-34(30(27)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
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2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17166
PNG
((3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m0/s1
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2.51 -48.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17191
PNG
(3-(3-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2cccc(CCC(O)=O)c2)c1=O
Show InChI InChI=1S/C29H27N3O4/c1-20-6-2-3-10-26(20)31-29(36)30-24-14-12-23(13-15-24)25-9-5-17-32(28(25)35)19-22-8-4-7-21(18-22)11-16-27(33)34/h2-10,12-15,17-18H,11,16,19H2,1H3,(H,33,34)(H2,30,31,36)
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3.98 -47.5n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17171
PNG
((3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(OC(F)(F)F)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C31H28F3N3O5/c1-19-6-3-4-8-25(19)35-30(41)36-26-14-13-23(17-27(26)42-31(32,33)34)24-7-5-15-37(29(24)40)18-21-9-11-22(12-10-21)20(2)16-28(38)39/h3-15,17,20H,16,18H2,1-2H3,(H,38,39)(H2,35,36,41)/t20-/m1/s1
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM8337
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES Fc1cccc(c1F)-c1cc2c(NC(=O)C3CCCC3)n[nH]c2nn1
Show InChI InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25)
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5 -46.7n/an/an/an/an/a7.521



GlaxoSmithKline



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1021/jm070566z
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM8336
PNG
(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-...)
Show SMILES O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1
Show InChI InChI=1S/C14H12N6O/c21-14(8-3-4-8)16-12-10-6-11(9-2-1-5-15-7-9)17-19-13(10)20-18-12/h1-2,5-8H,3-4H2,(H2,16,18,19,20,21)
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5 -46.7n/an/an/an/an/a7.521



GlaxoSmithKline



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1021/jm070566z
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17159
PNG
(3-(4-{[3-(4-{[(2-bromophenyl)carbamoyl]amino}-3-me...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1Br)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H26BrN3O5/c1-38-26-17-21(13-14-25(26)32-29(37)31-24-7-3-2-6-23(24)30)22-5-4-16-33(28(22)36)18-20-10-8-19(9-11-20)12-15-27(34)35/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,34,35)(H2,31,32,37)
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5.01 -46.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17179
PNG
((3S)-3-(4-{[3-(3-ethoxy-4-{[(2-methylphenyl)carbam...)
Show SMILES CCOc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C32H33N3O5/c1-4-40-29-19-25(15-16-28(29)34-32(39)33-27-10-6-5-8-21(27)2)26-9-7-17-35(31(26)38)20-23-11-13-24(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m0/s1
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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6.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17158
PNG
(3-(4-{[3-(3-methoxy-4-{[(2-methoxyphenyl)carbamoyl...)
Show SMILES COc1ccccc1NC(=O)Nc1ccc(cc1OC)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C30H29N3O6/c1-38-26-8-4-3-7-24(26)31-30(37)32-25-15-14-22(18-27(25)39-2)23-6-5-17-33(29(23)36)19-21-11-9-20(10-12-21)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
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6.31 -46.3n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17160
PNG
(3-(4-{[3-(4-{[(2-acetamidophenyl)carbamoyl]amino}-...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1NC(C)=O)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C31H30N4O6/c1-20(36)32-25-7-3-4-8-26(25)33-31(40)34-27-15-14-23(18-28(27)41-2)24-6-5-17-35(30(24)39)19-22-11-9-21(10-12-22)13-16-29(37)38/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,32,36)(H,37,38)(H2,33,34,40)
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6.31 -46.3n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17173
PNG
((3R)-3-(4-{[3-(3-ethyl-4-{[(2-methylphenyl)carbamo...)
Show SMILES CCc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C32H33N3O4/c1-4-24-19-26(15-16-29(24)34-32(39)33-28-10-6-5-8-21(28)2)27-9-7-17-35(31(27)38)20-23-11-13-25(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m1/s1
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6.31n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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7.90n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17163
PNG
(3-(4-{[3-(4-{[(2,5-dimethylphenyl)carbamoyl]amino}...)
Show SMILES COc1cc(ccc1NC(=O)Nc1cc(C)ccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C31H31N3O5/c1-20-6-7-21(2)27(17-20)33-31(38)32-26-14-13-24(18-28(26)39-3)25-5-4-16-34(30(25)37)19-23-10-8-22(9-11-23)12-15-29(35)36/h4-11,13-14,16-18H,12,15,19H2,1-3H3,(H,35,36)(H2,32,33,38)
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7.94 -45.8n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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13n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17183
PNG
((3S)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3C)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-28(20)33-31(38)32-25-14-15-26(22(3)17-25)27-8-6-16-34(30(27)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1
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19.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17178
PNG
((3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(OC(F)(F)F)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C31H28F3N3O5/c1-19-6-3-4-8-25(19)35-30(41)36-26-14-13-23(17-27(26)42-31(32,33)34)24-7-5-15-37(29(24)40)18-21-9-11-22(12-10-21)20(2)16-28(38)39/h3-15,17,20H,16,18H2,1-2H3,(H,38,39)(H2,35,36,41)/t20-/m0/s1
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19.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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25n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17162
PNG
(3-(4-{[3-(4-{[(2,4-dimethylphenyl)carbamoyl]amino}...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccc(C)cc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C31H31N3O5/c1-20-6-13-26(21(2)17-20)32-31(38)33-27-14-12-24(18-28(27)39-3)25-5-4-16-34(30(25)37)19-23-9-7-22(8-10-23)11-15-29(35)36/h4-10,12-14,16-18H,11,15,19H2,1-3H3,(H,35,36)(H2,32,33,38)
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25.1 -42.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17188
PNG
(3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1ccn(Cc2ccc(CCC(O)=O)cc2)n1
Show InChI InChI=1S/C28H28N4O4/c1-19-5-3-4-6-23(19)29-28(35)30-25-13-12-22(17-26(25)36-2)24-15-16-32(31-24)18-21-9-7-20(8-10-21)11-14-27(33)34/h3-10,12-13,15-17H,11,14,18H2,1-2H3,(H,33,34)(H2,29,30,35)
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25.1 -42.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17182
PNG
((3S)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3Cl)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-27(19)33-30(38)32-23-13-14-24(26(31)17-23)25-7-5-15-34(29(25)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m0/s1
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17161
PNG
(3-(4-{[3-(4-{[(2,3-dimethylphenyl)carbamoyl]amino}...)
Show SMILES COc1cc(ccc1NC(=O)Nc1cccc(C)c1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C31H31N3O5/c1-20-6-4-8-26(21(20)2)32-31(38)33-27-15-14-24(18-28(27)39-3)25-7-5-17-34(30(25)37)19-23-11-9-22(10-12-23)13-16-29(35)36/h4-12,14-15,17-18H,13,16,19H2,1-3H3,(H,35,36)(H2,32,33,38)
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25.1 -42.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50103142
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{4-[(R)-3-((2S,7aS)-...)
Show SMILES Oc1ccc2[nH]cc([C@H]3C[C@@H]4CC[C@H](C3)N4C[C@H]3CC[C@H](CC3)NC(=O)\C=C\c3ccc(Cl)c(Cl)c3)c2c1 |wU:10.16,8.7,20.25,17.18,13.15,THB:16:15:8.14.9:11.12,(1.43,-5.64,;2.76,-6.41,;2.76,-7.94,;4.09,-8.72,;5.49,-7.93,;6.98,-8.35,;7.82,-7.06,;6.89,-5.85,;7.28,-4.38,;6.21,-3.29,;6.63,-1.8,;7.03,-3.29,;8.1,-3.61,;9.19,-2.54,;8.77,-4.01,;8.12,-1.42,;7.05,-.12,;7.66,1.49,;6.75,2.73,;7.35,4.13,;8.89,4.31,;9.82,3.08,;9.19,1.66,;9.5,5.75,;10.97,6.18,;11.33,7.68,;12.09,5.13,;13.55,5.54,;14.67,4.49,;14.01,3.1,;14.88,1.83,;16.42,1.95,;17.28,.67,;17.1,3.35,;18.64,3.44,;16.24,4.61,;5.44,-6.39,;4.09,-5.62,)|
Show InChI InChI=1S/C31H35Cl2N3O2/c32-28-10-3-19(13-29(28)33)4-12-31(38)35-22-5-1-20(2-6-22)18-36-23-7-8-24(36)15-21(14-23)27-17-34-30-11-9-25(37)16-26(27)30/h3-4,9-13,16-17,20-24,34,37H,1-2,5-8,14-15,18H2,(H,35,38)/b12-4+/t20-,21-,22+,23-,24+
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells


Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50103142
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{4-[(R)-3-((2S,7aS)-...)
Show SMILES Oc1ccc2[nH]cc([C@H]3C[C@@H]4CC[C@H](C3)N4C[C@H]3CC[C@H](CC3)NC(=O)\C=C\c3ccc(Cl)c(Cl)c3)c2c1 |wU:10.16,8.7,20.25,17.18,13.15,THB:16:15:8.14.9:11.12,(1.43,-5.64,;2.76,-6.41,;2.76,-7.94,;4.09,-8.72,;5.49,-7.93,;6.98,-8.35,;7.82,-7.06,;6.89,-5.85,;7.28,-4.38,;6.21,-3.29,;6.63,-1.8,;7.03,-3.29,;8.1,-3.61,;9.19,-2.54,;8.77,-4.01,;8.12,-1.42,;7.05,-.12,;7.66,1.49,;6.75,2.73,;7.35,4.13,;8.89,4.31,;9.82,3.08,;9.19,1.66,;9.5,5.75,;10.97,6.18,;11.33,7.68,;12.09,5.13,;13.55,5.54,;14.67,4.49,;14.01,3.1,;14.88,1.83,;16.42,1.95,;17.28,.67,;17.1,3.35,;18.64,3.44,;16.24,4.61,;5.44,-6.39,;4.09,-5.62,)|
Show InChI InChI=1S/C31H35Cl2N3O2/c32-28-10-3-19(13-29(28)33)4-12-31(38)35-22-5-1-20(2-6-22)18-36-23-7-8-24(36)15-21(14-23)27-17-34-30-11-9-25(37)16-26(27)30/h3-4,9-13,16-17,20-24,34,37H,1-2,5-8,14-15,18H2,(H,35,38)/b12-4+/t20-,21-,22+,23-,24+
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound for C-C chemokine receptor type 2B was determined


Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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50n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells


Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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50n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17180
PNG
((3S)-3-(4-{[3-(3-ethyl-4-{[(2-methylphenyl)carbamo...)
Show SMILES CCc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C32H33N3O4/c1-4-24-19-26(15-16-29(24)34-32(39)33-28-10-6-5-8-21(28)2)27-9-7-17-35(31(27)38)20-23-11-13-25(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m0/s1
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50.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
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