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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 2190   
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
Integrin alpha-4/beta-1 [T112H]


(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 |r|
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 alpha-4/beta-1 [T112H]


(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 |r|
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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n/an/a 0.780n/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 alpha-4/beta-1 [T112H]


(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 |r|
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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n/an/a 0.870n/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 alpha-4/beta-1 [T112H]


(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 |r|
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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n/an/a 1.20n/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 alpha-4/beta-1 [T112H]


(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 |r|
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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n/an/a 1.30n/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 alpha-4/beta-1 [T112H]


(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 |r|
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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n/an/a 1.30n/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 alpha-4/beta-1 [T112H]


(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 |r|
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 alpha-4/beta-1 [T112H]


(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 |r|
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 alpha-4/beta-1 [T112H]


(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 |r|
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 alpha-4/beta-1 [T112H]


(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 |r|
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 alpha-4/beta-1 [T112H]


(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 |r|
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 alpha-4/beta-1 [T112H]


(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 |r|
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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PubMed
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 alpha-4/beta-1 [T112H]


(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 |r|
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 alpha-4/beta-1 [T112H]


(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 |r|
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 alpha-4/beta-1 [T112H]


(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 |r|
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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PubMed
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 alpha-4/beta-1 [T112H]


(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 |r|
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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PubMed
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 alpha-4/beta-1 [T112H]


(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 |r|
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
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
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 alpha-4/beta-1 [T112H]


(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 |r|
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
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
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