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PubMed code 12086484

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115187
PNG
(2-[2-carboxy-1-(3-methyl-1-(1-(2-Iodo-phenyl)-3-[4...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2I)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C30H38IN5O8/c1-16(2)13-22(27(40)34-23(15-25(38)39)28(41)36-26(17(3)4)29(42)43)33-24(37)14-18-9-11-19(12-10-18)32-30(44)35-21-8-6-5-7-20(21)31/h5-12,16-17,22-23,26H,13-15H2,1-4H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t22-,23-,26-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115186
PNG
(3-(4-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}...)
Show SMILES CC(CC(O)=O)c1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1
Show InChI InChI=1S/C26H27N3O4/c1-17-5-3-4-6-23(17)29-26(33)28-22-11-7-19(8-12-22)16-24(30)27-21-13-9-20(10-14-21)18(2)15-25(31)32/h3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)
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n/an/a 1.30n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115176
PNG
(2-Acetylamino-3-(4-{2-[4-(3-o-tolyl-ureido)-phenyl...)
Show SMILES CC(=O)NC(Cc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1)C(O)=O
Show InChI InChI=1S/C27H28N4O5/c1-17-5-3-4-6-23(17)31-27(36)30-22-13-9-20(10-14-22)16-25(33)29-21-11-7-19(8-12-21)15-24(26(34)35)28-18(2)32/h3-14,24H,15-16H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)(H2,30,31,36)
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n/an/a 58n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115177
PNG
(CHEMBL103602 | [3-(3-{2-[4-(3-o-Tolyl-ureido)-phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(NC(=O)NCC(O)=O)c2)cc1
Show InChI InChI=1S/C25H25N5O5/c1-16-5-2-3-8-21(16)30-25(35)28-18-11-9-17(10-12-18)13-22(31)27-19-6-4-7-20(14-19)29-24(34)26-15-23(32)33/h2-12,14H,13,15H2,1H3,(H,27,31)(H,32,33)(H2,26,29,34)(H2,28,30,35)
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n/an/a 67n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115185
PNG
(CHEMBL101126 | [(6-{2-[4-(3-o-Tolyl-ureido)-phenyl...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc3cnn(C(=O)NCC(O)=O)c3c2)cc1
Show InChI InChI=1S/C26H24N6O5/c1-16-4-2-3-5-21(16)31-25(36)30-19-9-6-17(7-10-19)12-23(33)29-20-11-8-18-14-28-32(22(18)13-20)26(37)27-15-24(34)35/h2-11,13-14H,12,15H2,1H3,(H,27,37)(H,29,33)(H,34,35)(H2,30,31,36)
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n/an/a 800n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115182
PNG
((3-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}-b...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(c2)C(=O)NCC(O)=O)cc1
Show InChI InChI=1S/C25H24N4O5/c1-16-5-2-3-8-21(16)29-25(34)28-19-11-9-17(10-12-19)13-22(30)27-20-7-4-6-18(14-20)24(33)26-15-23(31)32/h2-12,14H,13,15H2,1H3,(H,26,33)(H,27,30)(H,31,32)(H2,28,29,34)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115181
PNG
(3-Hydroxy-3-(3-{2-[4-(3-o-tolyl-ureido)-phenyl]-ac...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(c2)C(O)CC(O)=O)cc1
Show InChI InChI=1S/C25H25N3O5/c1-16-5-2-3-8-21(16)28-25(33)27-19-11-9-17(10-12-19)13-23(30)26-20-7-4-6-18(14-20)22(29)15-24(31)32/h2-12,14,22,29H,13,15H2,1H3,(H,26,30)(H,31,32)(H2,27,28,33)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115175
PNG
((5-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}-[...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2nnc(SCC(O)=O)s2)cc1
Show InChI InChI=1S/C20H19N5O4S2/c1-12-4-2-3-5-15(12)22-18(29)21-14-8-6-13(7-9-14)10-16(26)23-19-24-25-20(31-19)30-11-17(27)28/h2-9H,10-11H2,1H3,(H,27,28)(H2,21,22,29)(H,23,24,26)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115180
PNG
(3-(3-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}...)
Show SMILES CC(CC(O)=O)c1cccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)c1
Show InChI InChI=1S/C26H27N3O4/c1-17-6-3-4-9-23(17)29-26(33)28-21-12-10-19(11-13-21)15-24(30)27-22-8-5-7-20(16-22)18(2)14-25(31)32/h3-13,16,18H,14-15H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115183
PNG
(3-(2-Methyl-4-{2-[4-(3-o-tolyl-ureido)-phenyl]-ace...)
Show SMILES Cc1nc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cn1CCC(O)=O
Show InChI InChI=1S/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115179
PNG
(3-(3-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(CCC(O)=O)c2)cc1
Show InChI InChI=1S/C25H25N3O4/c1-17-5-2-3-8-22(17)28-25(32)27-20-12-9-19(10-13-20)16-23(29)26-21-7-4-6-18(15-21)11-14-24(30)31/h2-10,12-13,15H,11,14,16H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)
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n/an/a 1.14E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115184
PNG
((2-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}-t...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2nc(CC(O)=O)cs2)cc1
Show InChI InChI=1S/C21H20N4O4S/c1-13-4-2-3-5-17(13)24-20(29)22-15-8-6-14(7-9-15)10-18(26)25-21-23-16(12-30-21)11-19(27)28/h2-9,12H,10-11H2,1H3,(H,27,28)(H2,22,24,29)(H,23,25,26)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115178
PNG
(3-(2-(1-Phenyl-vinyl)-3-{2-[4-(3-o-tolyl-ureido)-p...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(SC(=C)c2ccccc2)=NCCC(O)=O)cc1
Show InChI InChI=1S/C28H28N4O4S/c1-19-8-6-7-11-24(19)31-27(36)30-23-14-12-21(13-15-23)18-25(33)32-28(29-17-16-26(34)35)37-20(2)22-9-4-3-5-10-22/h3-15H,2,16-18H2,1H3,(H,34,35)(H,29,32,33)(H2,30,31,36)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%