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Compile Data Set for Download or QSAR

Found 42 hits from Daiichi Pharmaceutical   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17909
PNG
(4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl
Show InChI InChI=1S/C28H27ClFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
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n/an/a 0.510n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17910
PNG
(4-{[(2S,4S)-1-[2-(3-bromo-4-{[(2-methylphenyl)carb...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Br
Show InChI InChI=1S/C28H27BrFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17900
PNG
(4-{[(2S,4S)-1-[2-(4-{[(2-chlorophenyl)carbamoyl]am...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1Cl
Show InChI InChI=1S/C28H27ClFN3O6/c1-38-25-12-17(6-11-24(25)32-28(37)31-23-5-3-2-4-22(23)29)13-26(34)33-15-19(30)14-20(33)16-39-21-9-7-18(8-10-21)27(35)36/h2-12,19-20H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t19-,20-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17922
PNG
(2-(1-{[(2S,4R)-4-(benzyloxy)-1-[2-(3-methoxy-4-{[(...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](C[C@H]2C(=O)N2CCC(CC(O)=O)CC2)OCc2ccccc2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C36H42N4O7/c1-24-8-6-7-11-29(24)37-36(45)38-30-13-12-27(18-32(30)46-2)19-33(41)40-22-28(47-23-26-9-4-3-5-10-26)21-31(40)35(44)39-16-14-25(15-17-39)20-34(42)43/h3-13,18,25,28,31H,14-17,19-23H2,1-2H3,(H,42,43)(H2,37,38,45)/t28-,31+/m1/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17930
PNG
(2-(4-{[(2S,3S)-3-hydroxy-1-[2-(3-methoxy-4-{[(2-me...)
Show SMILES COc1cc(CC(=O)N2CC[C@H](O)[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C28H35N5O7/c1-18-5-3-4-6-20(18)29-28(39)30-21-8-7-19(15-23(21)40-2)16-24(35)33-10-9-22(34)26(33)27(38)32-13-11-31(12-14-32)17-25(36)37/h3-8,15,22,26,34H,9-14,16-17H2,1-2H3,(H,36,37)(H2,29,30,39)/t22-,26-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17937
PNG
(2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)ca...)
Show SMILES COc1cc(CC(=O)N2C3CCCCC3C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C32H41N5O6/c1-21-7-3-5-9-24(21)33-32(42)34-25-12-11-22(17-28(25)43-2)18-29(38)37-26-10-6-4-8-23(26)19-27(37)31(41)36-15-13-35(14-16-36)20-30(39)40/h3,5,7,9,11-12,17,23,26-27H,4,6,8,10,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)/t23?,26?,27-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17931
PNG
(2-(4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-met...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C28H34FN5O6/c1-18-5-3-4-6-21(18)30-28(39)31-22-8-7-19(13-24(22)40-2)14-25(35)34-16-20(29)15-23(34)27(38)33-11-9-32(10-12-33)17-26(36)37/h3-8,13,20,23H,9-12,14-17H2,1-2H3,(H,36,37)(H2,30,31,39)/t20-,23-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17934
PNG
(2-(4-{[(2S,4S)-4-chloro-1-[2-(3-methoxy-4-{[(2-met...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](Cl)C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C28H34ClN5O6/c1-18-5-3-4-6-21(18)30-28(39)31-22-8-7-19(13-24(22)40-2)14-25(35)34-16-20(29)15-23(34)27(38)33-11-9-32(10-12-33)17-26(36)37/h3-8,13,20,23H,9-12,14-17H2,1-2H3,(H,36,37)(H2,30,31,39)/t20-,23-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17924
PNG
(2-(1-{[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-4-{[(2-me...)
Show SMILES COc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C29H36N4O7/c1-18-5-3-4-6-22(18)30-29(39)31-23-8-7-20(13-25(23)40-2)14-26(35)33-17-21(34)16-24(33)28(38)32-11-9-19(10-12-32)15-27(36)37/h3-8,13,19,21,24,34H,9-12,14-17H2,1-2H3,(H,36,37)(H2,30,31,39)/t21-,24+/m1/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17920
PNG
(2-(1-{[(2S,4R)-4-methoxy-1-[2-(3-methoxy-4-{[(2-me...)
Show SMILES CO[C@@H]1C[C@H](N(C1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)C(=O)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C30H38N4O7/c1-19-6-4-5-7-23(19)31-30(39)32-24-9-8-21(14-26(24)41-3)15-27(35)34-18-22(40-2)17-25(34)29(38)33-12-10-20(11-13-33)16-28(36)37/h4-9,14,20,22,25H,10-13,15-18H2,1-3H3,(H,36,37)(H2,31,32,39)/t22-,25+/m1/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17927
PNG
(2-(4-{[(2S,4S)-1-[2-(3-methoxy-4-{[(2-methylphenyl...)
Show SMILES COc1cc(CC(=O)N2C[C@H](C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)Oc2ccccc2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C34H39N5O7/c1-23-8-6-7-11-27(23)35-34(44)36-28-13-12-24(18-30(28)45-2)19-31(40)39-21-26(46-25-9-4-3-5-10-25)20-29(39)33(43)38-16-14-37(15-17-38)22-32(41)42/h3-13,18,26,29H,14-17,19-22H2,1-2H3,(H,41,42)(H2,35,36,44)/t26-,29-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17899
PNG
(4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methyl...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C29H30FN3O6/c1-18-5-3-4-6-24(18)31-29(37)32-25-12-7-19(13-26(25)38-2)14-27(34)33-16-21(30)15-22(33)17-39-23-10-8-20(9-11-23)28(35)36/h3-13,21-22H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t21-,22-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17929
PNG
(2-(4-{[(2S,3S)-3-(benzyloxy)-1-[2-(3-methoxy-4-{[(...)
Show SMILES COc1cc(CC(=O)N2CC[C@H](OCc3ccccc3)[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C35H41N5O7/c1-24-8-6-7-11-27(24)36-35(45)37-28-13-12-26(20-30(28)46-2)21-31(41)40-15-14-29(47-23-25-9-4-3-5-10-25)33(40)34(44)39-18-16-38(17-19-39)22-32(42)43/h3-13,20,29,33H,14-19,21-23H2,1-2H3,(H,42,43)(H2,36,37,45)/t29-,33-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17912
PNG
(4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-chlorophenyl)car...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C27H24Cl2FN3O5/c28-21-3-1-2-4-23(21)31-27(37)32-24-10-5-16(11-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17913
PNG
(4-{[(2S,4S)-1-[2-(3-bromo-4-{[(2-chlorophenyl)carb...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(Br)c2)cc1
Show InChI InChI=1S/C27H24BrClFN3O5/c28-21-11-16(5-10-23(21)31-27(37)32-24-4-2-1-3-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17928
PNG
(2-(4-{[(2S,4S)-1-[2-(3-methoxy-4-{[(2-methylphenyl...)
Show SMILES COc1cc(CC(=O)N2C[C@H](C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)Oc2ccc3ccccc3c2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C38H41N5O7/c1-25-7-3-6-10-31(25)39-38(48)40-32-14-11-26(19-34(32)49-2)20-35(44)43-23-30(50-29-13-12-27-8-4-5-9-28(27)21-29)22-33(43)37(47)42-17-15-41(16-18-42)24-36(45)46/h3-14,19,21,30,33H,15-18,20,22-24H2,1-2H3,(H,45,46)(H2,39,40,48)/t30-,33-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17916
PNG
(4-{[(2S,4S)-1-[2-(3-bromo-4-{[(2-bromophenyl)carba...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Br)c(Br)c2)cc1
Show InChI InChI=1S/C27H24Br2FN3O5/c28-21-3-1-2-4-23(21)31-27(37)32-24-10-5-16(11-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1
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n/an/a 1.40n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17926
PNG
(2-(4-{[(2S,3R,4S)-3,4-dihydroxy-1-[2-(3-methoxy-4-...)
Show SMILES COc1cc(CC(=O)N2C[C@H](O)[C@H](O)[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C28H35N5O8/c1-17-5-3-4-6-19(17)29-28(40)30-20-8-7-18(13-22(20)41-2)14-23(35)33-15-21(34)26(38)25(33)27(39)32-11-9-31(10-12-32)16-24(36)37/h3-8,13,21,25-26,34,38H,9-12,14-16H2,1-2H3,(H,36,37)(H2,29,30,40)/t21-,25-,26-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17933
PNG
(2-(4-{[(2S)-4,4-difluoro-1-[2-(3-methoxy-4-{[(2-me...)
Show SMILES COc1cc(CC(=O)N2CC(F)(F)C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C28H33F2N5O6/c1-18-5-3-4-6-20(18)31-27(40)32-21-8-7-19(13-23(21)41-2)14-24(36)35-17-28(29,30)15-22(35)26(39)34-11-9-33(10-12-34)16-25(37)38/h3-8,13,22H,9-12,14-17H2,1-2H3,(H,37,38)(H2,31,32,40)/t22-/m0/s1
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n/an/a 1.40n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17935
PNG
(2-[4-({2-[2-(3-methoxy-4-{[(2-methylphenyl)carbamo...)
Show SMILES COc1cc(CC(=O)N2Cc3ccccc3C2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C32H35N5O6/c1-21-7-3-6-10-25(21)33-32(42)34-26-12-11-22(17-27(26)43-2)18-28(38)37-19-23-8-4-5-9-24(23)30(37)31(41)36-15-13-35(14-16-36)20-29(39)40/h3-12,17,30H,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)
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n/an/a 1.5n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17918
PNG
(2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)ca...)
Show SMILES COc1cc(CC(=O)N2CCC[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C28H35N5O6/c1-19-6-3-4-7-21(19)29-28(38)30-22-10-9-20(16-24(22)39-2)17-25(34)33-11-5-8-23(33)27(37)32-14-12-31(13-15-32)18-26(35)36/h3-4,6-7,9-10,16,23H,5,8,11-15,17-18H2,1-2H3,(H,35,36)(H2,29,30,38)/t23-/m0/s1
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n/an/a 1.60n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17925
PNG
(2-(4-{[(3aR,4S,6aS)-5-[2-(3-methoxy-4-{[(2-methylp...)
Show SMILES COc1cc(CC(=O)N2C[C@@H]3OC(C)(C)O[C@@H]3[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C31H39N5O8/c1-19-7-5-6-8-21(19)32-30(41)33-22-10-9-20(15-23(22)42-4)16-25(37)36-17-24-28(44-31(2,3)43-24)27(36)29(40)35-13-11-34(12-14-35)18-26(38)39/h5-10,15,24,27-28H,11-14,16-18H2,1-4H3,(H,38,39)(H2,32,33,41)/t24-,27-,28-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17921
PNG
(2-(4-{[(2S,4R)-4-(benzyloxy)-1-[2-(3-methoxy-4-{[(...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)OCc2ccccc2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C35H41N5O7/c1-24-8-6-7-11-28(24)36-35(45)37-29-13-12-26(18-31(29)46-2)19-32(41)40-21-27(47-23-25-9-4-3-5-10-25)20-30(40)34(44)39-16-14-38(15-17-39)22-33(42)43/h3-13,18,27,30H,14-17,19-23H2,1-2H3,(H,42,43)(H2,36,37,45)/t27-,30+/m1/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17901
PNG
(4-{[(2S,4S)-1-[2-(4-{[(2-bromophenyl)carbamoyl]ami...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1Br
Show InChI InChI=1S/C28H27BrFN3O6/c1-38-25-12-17(6-11-24(25)32-28(37)31-23-5-3-2-4-22(23)29)13-26(34)33-15-19(30)14-20(33)16-39-21-9-7-18(8-10-21)27(35)36/h2-12,19-20H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t19-,20-/m0/s1
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n/an/a 1.60n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17915
PNG
(4-{[(2S,4S)-1-[2-(4-{[(2-bromophenyl)carbamoyl]ami...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Br)c(Cl)c2)cc1
Show InChI InChI=1S/C27H24BrClFN3O5/c28-21-3-1-2-4-23(21)31-27(37)32-24-10-5-16(11-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1
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n/an/a 1.70n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17919
PNG
(2-(4-{[(2S,4R)-4-methoxy-1-[2-(3-methoxy-4-{[(2-me...)
Show SMILES CO[C@@H]1C[C@H](N(C1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)C(=O)N1CCN(CC(O)=O)CC1
Show InChI InChI=1S/C29H37N5O7/c1-19-6-4-5-7-22(19)30-29(39)31-23-9-8-20(14-25(23)41-3)15-26(35)34-17-21(40-2)16-24(34)28(38)33-12-10-32(11-13-33)18-27(36)37/h4-9,14,21,24H,10-13,15-18H2,1-3H3,(H,36,37)(H2,30,31,39)/t21-,24+/m1/s1
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n/an/a 2n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17932
PNG
(2-(4-{[(2S,4R)-4-fluoro-1-[2-(3-methoxy-4-{[(2-met...)
Show SMILES COc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C28H34FN5O6/c1-18-5-3-4-6-21(18)30-28(39)31-22-8-7-19(13-24(22)40-2)14-25(35)34-16-20(29)15-23(34)27(38)33-11-9-32(10-12-33)17-26(36)37/h3-8,13,20,23H,9-12,14-17H2,1-2H3,(H,36,37)(H2,30,31,39)/t20-,23+/m1/s1
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n/an/a 2.20n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17905
PNG
(4-{[(2S,4S)-4-fluoro-1-[2-(3-methyl-4-{[(2-methylp...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1C
Show InChI InChI=1S/C29H30FN3O5/c1-18-5-3-4-6-25(18)31-29(37)32-26-12-7-20(13-19(26)2)14-27(34)33-16-22(30)15-23(33)17-38-24-10-8-21(9-11-24)28(35)36/h3-13,22-23H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t22-,23-/m0/s1
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n/an/a 2.30n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17936
PNG
(2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)ca...)
Show SMILES COc1cc(CC(=O)N2[C@@H](Cc3ccccc23)C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C32H35N5O6/c1-21-7-3-5-9-24(21)33-32(42)34-25-12-11-22(17-28(25)43-2)18-29(38)37-26-10-6-4-8-23(26)19-27(37)31(41)36-15-13-35(14-16-36)20-30(39)40/h3-12,17,27H,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)/t27-/m0/s1
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Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17917
PNG
(2-(1-{[(3S)-4-[2-(4-{[(2-methylphenyl)carbamoyl]am...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOC[C@H]2C(=O)N2CCC(CC(O)=O)CC2)cc1
Show InChI InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)/t24-/m0/s1
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n/an/a 4.40n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17923
PNG
(2-(4-{[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-4-{[(2-me...)
Show SMILES COc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C28H35N5O7/c1-18-5-3-4-6-21(18)29-28(39)30-22-8-7-19(13-24(22)40-2)14-25(35)33-16-20(34)15-23(33)27(38)32-11-9-31(10-12-32)17-26(36)37/h3-8,13,20,23,34H,9-12,14-17H2,1-2H3,(H,36,37)(H2,29,30,39)/t20-,23+/m1/s1
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n/an/a 5.10n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17902
PNG
(4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methox...)
Show SMILES COc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1OC
Show InChI InChI=1S/C29H30FN3O7/c1-38-25-6-4-3-5-23(25)31-29(37)32-24-12-7-18(13-26(24)39-2)14-27(34)33-16-20(30)15-21(33)17-40-22-10-8-19(9-11-22)28(35)36/h3-13,20-21H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
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n/an/a 9.20n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17914
PNG
(4-{[(2S,4S)-1-[2-(4-{[(2-bromophenyl)carbamoyl]ami...)
Show SMILES Cc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1Br
Show InChI InChI=1S/C28H27BrFN3O5/c1-17-12-18(6-11-24(17)31-28(37)32-25-5-3-2-4-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
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n/an/a 9.80n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17911
PNG
(4-{[(2S,4S)-1-[2-(4-{[(2-chlorophenyl)carbamoyl]am...)
Show SMILES Cc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1Cl
Show InChI InChI=1S/C28H27ClFN3O5/c1-17-12-18(6-11-24(17)31-28(37)32-25-5-3-2-4-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
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n/an/a 13n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17908
PNG
(4-{[(2S,4S)-4-fluoro-1-[2-(4-{[(2-methylphenyl)car...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1C(F)(F)F
Show InChI InChI=1S/C29H27F4N3O5/c1-17-4-2-3-5-24(17)34-28(40)35-25-11-6-18(12-23(25)29(31,32)33)13-26(37)36-15-20(30)14-21(36)16-41-22-9-7-19(8-10-22)27(38)39/h2-12,20-21H,13-16H2,1H3,(H,38,39)(H2,34,35,40)/t20-,21-/m0/s1
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n/an/a 15n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17906
PNG
(4-{[(2S,4S)-1-[2-(3-ethyl-4-{[(2-methylphenyl)carb...)
Show SMILES CCc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C30H32FN3O5/c1-3-21-14-20(8-13-27(21)33-30(38)32-26-7-5-4-6-19(26)2)15-28(35)34-17-23(31)16-24(34)18-39-25-11-9-22(10-12-25)29(36)37/h4-14,23-24H,3,15-18H2,1-2H3,(H,36,37)(H2,32,33,38)/t23-,24-/m0/s1
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n/an/a 15n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17938
PNG
(2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)ca...)
Show SMILES COc1cc(CC(=O)N2CCC[C@H]2C(=O)N2CCN(CC2)C(C)C(O)=O)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C29H37N5O6/c1-19-7-4-5-8-22(19)30-29(39)31-23-11-10-21(17-25(23)40-3)18-26(35)34-12-6-9-24(34)27(36)33-15-13-32(14-16-33)20(2)28(37)38/h4-5,7-8,10-11,17,20,24H,6,9,12-16,18H2,1-3H3,(H,37,38)(H2,30,31,39)/t20?,24-/m0/s1
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n/an/a 66n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17903
PNG
(4-{[(2S,4S)-4-fluoro-1-{2-[3-methoxy-4-({[2-(trifl...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H27F4N3O6/c1-41-25-12-17(6-11-24(25)35-28(40)34-23-5-3-2-4-22(23)29(31,32)33)13-26(37)36-15-19(30)14-20(36)16-42-21-9-7-18(8-10-21)27(38)39/h2-12,19-20H,13-16H2,1H3,(H,38,39)(H2,34,35,40)/t19-,20-/m0/s1
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n/an/a 106n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17940
PNG
(2-(4-{[(2S,4R)-4-(benzyloxy)-1-[2-(3-methoxy-4-{[(...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](C[C@H]2C(=O)N2CCN(CC2)C(C)(C)C(O)=O)OCc2ccccc2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C37H45N5O7/c1-25-10-8-9-13-29(25)38-36(47)39-30-15-14-27(20-32(30)48-4)21-33(43)42-23-28(49-24-26-11-6-5-7-12-26)22-31(42)34(44)40-16-18-41(19-17-40)37(2,3)35(45)46/h5-15,20,28,31H,16-19,21-24H2,1-4H3,(H,45,46)(H2,38,39,47)/t28-,31+/m1/s1
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n/an/a 185n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17907
PNG
(4-{[(2S,4S)-4-fluoro-1-[2-(4-{[(2-methylphenyl)car...)
Show SMILES CC(C)c1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C31H34FN3O5/c1-19(2)26-14-21(8-13-28(26)34-31(39)33-27-7-5-4-6-20(27)3)15-29(36)35-17-23(32)16-24(35)18-40-25-11-9-22(10-12-25)30(37)38/h4-14,19,23-24H,15-18H2,1-3H3,(H,37,38)(H2,33,34,39)/t23-,24-/m0/s1
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n/an/a 216n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17939
PNG
(2-(4-{[(2S,4R)-4-(benzyloxy)-1-[2-(3-methoxy-4-{[(...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](C[C@H]2C(=O)N2CCN(CC2)C(C)C(O)=O)OCc2ccccc2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C36H43N5O7/c1-24-9-7-8-12-29(24)37-36(46)38-30-14-13-27(19-32(30)47-3)20-33(42)41-22-28(48-23-26-10-5-4-6-11-26)21-31(41)34(43)40-17-15-39(16-18-40)25(2)35(44)45/h4-14,19,25,28,31H,15-18,20-23H2,1-3H3,(H,44,45)(H2,37,38,46)/t25?,28-,31+/m1/s1
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n/an/a 231n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 14: 2725-46 (2006)


Article DOI: 10.1016/j.bmc.2005.11.058
BindingDB Entry DOI: 10.7270/Q2ZW1J5H
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (human))
BDBM17904
PNG
(4-{[(2S,4S)-4-fluoro-1-{2-[3-methoxy-4-({[2-(propa...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1C(C)C
Show InChI InChI=1S/C31H34FN3O6/c1-19(2)25-6-4-5-7-26(25)33-31(39)34-27-13-8-20(14-28(27)40-3)15-29(36)35-17-22(32)16-23(35)18-41-24-11-9-21(10-12-24)30(37)38/h4-14,19,22-23H,15-18H2,1-3H3,(H,37,38)(H2,33,34,39)/t22-,23-/m0/s1
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n/an/a 769n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair