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PubMed code 17035017

Compile data set for download or QSAR
Found 25 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
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17217
PNG
(2,6-quinolinyl derivative, 39 | 2-[(2-chloro-4-met...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc3nc(ccc3c2)-c2c(Cl)cccc2Cl)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C26H19Cl3N2O5S/c1-37(35,36)16-7-8-17(20(29)13-16)25(32)31-23(26(33)34)12-14-5-9-21-15(11-14)6-10-22(30-21)24-18(27)3-2-4-19(24)28/h2-11,13,23H,12H2,1H3,(H,31,32)(H,33,34)
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n/an/a 3.5n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17216
PNG
(2,6-quinolinyl derivative, 38 | 2-[(2-chloro-6-met...)
Show SMILES Cc1cccc(Cl)c1C(=O)NC(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O
Show InChI InChI=1S/C26H19Cl3N2O3/c1-14-4-2-5-17(27)23(14)25(32)31-22(26(33)34)13-15-8-10-20-16(12-15)9-11-21(30-20)24-18(28)6-3-7-19(24)29/h2-12,22H,13H2,1H3,(H,31,32)(H,33,34)
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n/an/a 3.90n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17203
PNG
(2,6-quinolinyl derivative, 25 | 3-[2-(2-chloro-6-n...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1[N+]([O-])=O)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H16Cl3N3O5/c26-15-3-1-4-16(27)22(15)24(32)30-20(25(33)34)12-13-7-9-18-14(11-13)8-10-19(29-18)23-17(28)5-2-6-21(23)31(35)36/h1-11,20H,12H2,(H,30,32)(H,33,34)
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n/an/a 6.5n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17220
PNG
(2,6-quinolinyl derivative, 42 | 2-{[1-(4-chlorophe...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)C1(CCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H25Cl3N2O3/c31-21-10-8-20(9-11-21)30(14-1-2-15-30)29(38)35-26(28(36)37)17-18-6-12-24-19(16-18)7-13-25(34-24)27-22(32)4-3-5-23(27)33/h3-13,16,26H,1-2,14-15,17H2,(H,35,38)(H,36,37)
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n/an/a 6.60n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17207
PNG
(2,6-quinolinyl derivative, 29 | 2-[(2,6-dichloroph...)
Show SMILES COc1ccc2ccccc2c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2n1
Show InChI InChI=1S/C30H22Cl2N2O4/c1-38-26-14-11-18-5-2-3-6-20(18)27(26)24-13-10-19-15-17(9-12-23(19)33-24)16-25(30(36)37)34-29(35)28-21(31)7-4-8-22(28)32/h2-15,25H,16H2,1H3,(H,34,35)(H,36,37)
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n/an/a 7.30n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17197
PNG
(2,6-quinolinyl derivative, 19 | 2-[(2,6-dichloroph...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)
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n/an/a 7.80n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17218
PNG
(2,6-quinolinyl derivative, 40 | 2-[(2,4-dichloro-6...)
Show SMILES Cc1cc(Cl)c(C(=O)NC(Cc2ccc3nc(ccc3c2)-c2c(Cl)cccc2Cl)C(O)=O)c(Cl)n1
Show InChI InChI=1S/C25H17Cl4N3O3/c1-12-9-17(28)22(23(29)30-12)24(33)32-20(25(34)35)11-13-5-7-18-14(10-13)6-8-19(31-18)21-15(26)3-2-4-16(21)27/h2-10,20H,11H2,1H3,(H,32,33)(H,34,35)
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n/an/a 7.90n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17210
PNG
(2,6-quinolinyl derivative, 32 | 2-[(2,6-dichloroph...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1cc(Cl)nc(Cl)c1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C24H15Cl4N3O3/c25-15-2-1-3-16(26)22(15)23(32)30-19(24(33)34)9-12-4-6-17-13(8-12)5-7-18(29-17)14-10-20(27)31-21(28)11-14/h1-8,10-11,19H,9H2,(H,30,32)(H,33,34)
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n/an/a 8.60n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17221
PNG
(2,6-quinolinyl derivative, 43 | 2-{[(2S)-1-benzyl-...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 |r|
Show InChI InChI=1S/C30H25Cl2N3O4/c31-21-7-4-8-22(32)28(21)24-12-10-20-15-19(9-11-23(20)33-24)16-25(30(38)39)34-29(37)26-13-14-27(36)35(26)17-18-5-2-1-3-6-18/h1-12,15,25-26H,13-14,16-17H2,(H,34,37)(H,38,39)/t25?,26-/m0/s1
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n/an/a 15.3n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17198
PNG
(2,6-quinolinyl derivative, 20 | 2-[(2,6-dichloroph...)
Show SMILES COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H22Cl2N2O5/c1-35-22-7-4-8-23(36-2)25(22)20-12-10-16-13-15(9-11-19(16)30-20)14-21(27(33)34)31-26(32)24-17(28)5-3-6-18(24)29/h3-13,21H,14H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 20n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17202
PNG
(2,6-quinolinyl derivative, 24 | 3-[2-(2-chloro-6-f...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(F)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H16Cl3FN2O3/c26-15-3-1-4-16(27)22(15)24(32)31-21(25(33)34)12-13-7-9-19-14(11-13)8-10-20(30-19)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)
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n/an/a 20n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17214
PNG
(2,6-quinolinyl derivative, 36 | 3-[2-(2,6-dichloro...)
Show SMILES Cc1cccc(C)c1C(=O)NC(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O
Show InChI InChI=1S/C27H22Cl2N2O3/c1-15-5-3-6-16(2)24(15)26(32)31-23(27(33)34)14-17-9-11-21-18(13-17)10-12-22(30-21)25-19(28)7-4-8-20(25)29/h3-13,23H,14H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 37.2n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17213
PNG
(2,6-quinolinyl derivative, 35 | 3-[2-(2,6-dichloro...)
Show SMILES COc1cccc(OC)c1C(=O)NC(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O
Show InChI InChI=1S/C27H22Cl2N2O5/c1-35-22-7-4-8-23(36-2)25(22)26(32)31-21(27(33)34)14-15-9-11-19-16(13-15)10-12-20(30-19)24-17(28)5-3-6-18(24)29/h3-13,21H,14H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 53.7n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17206
PNG
(2,6-quinolinyl derivative, 28 | 2-[(2,6-dichloroph...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1ccccc1C(F)(F)F)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H17Cl2F3N2O3/c27-18-6-3-7-19(28)23(18)24(34)33-22(25(35)36)13-14-8-10-20-15(12-14)9-11-21(32-20)16-4-1-2-5-17(16)26(29,30)31/h1-12,22H,13H2,(H,33,34)(H,35,36)
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n/an/a 92n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17201
PNG
(2,6-quinolinyl derivative, 23 | 2-[(2,6-dichloroph...)
Show SMILES Cc1cccc(C)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H22Cl2N2O3/c1-15-5-3-6-16(2)24(15)22-12-10-18-13-17(9-11-21(18)30-22)14-23(27(33)34)31-26(32)25-19(28)7-4-8-20(25)29/h3-13,23H,14H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 102n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17205
PNG
(2,6-quinolinyl derivative, 27 | 3-[2-(2-bromopheny...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1ccccc1Br)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H17BrCl2N2O3/c26-17-5-2-1-4-16(17)21-11-9-15-12-14(8-10-20(15)29-21)13-22(25(32)33)30-24(31)23-18(27)6-3-7-19(23)28/h1-12,22H,13H2,(H,30,31)(H,32,33)
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n/an/a 154n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17212
PNG
(2,6-quinolinyl derivative, 34 | 3-{2-[2-chloro-5-(...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1cc(ccc1Cl)C(F)(F)F)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H16Cl3F3N2O3/c27-17-7-6-15(26(30,31)32)12-16(17)21-9-5-14-10-13(4-8-20(14)33-21)11-22(25(36)37)34-24(35)23-18(28)2-1-3-19(23)29/h1-10,12,22H,11H2,(H,34,35)(H,36,37)
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n/an/a 209n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17200
PNG
(2,6-quinolinyl derivative, 22 | 2-[(2,6-dichloroph...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(F)cccc1F)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H16Cl2F2N2O3/c26-15-3-1-4-16(27)22(15)24(32)31-21(25(33)34)12-13-7-9-19-14(11-13)8-10-20(30-19)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)
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PubMed
n/an/a 372n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17209
PNG
(2,6-quinolinyl derivative, 31 | 2-[(2,6-dichloroph...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1ccncc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C24H17Cl2N3O3/c25-17-2-1-3-18(26)22(17)23(30)29-21(24(31)32)13-14-4-6-20-16(12-14)5-7-19(28-20)15-8-10-27-11-9-15/h1-12,21H,13H2,(H,29,30)(H,31,32)
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n/an/a 381n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17215
PNG
(2,6-quinolinyl derivative, 37 | 3-[2-(2,6-dichloro...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(F)cccc1F
Show InChI InChI=1S/C25H16Cl2F2N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)
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n/an/a 435n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17199
PNG
(2,6-quinolinyl derivative, 21 | 2-[(2,6-dichloroph...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1ccc(Cl)cc1Cl)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H16Cl4N2O3/c26-15-6-7-16(19(29)12-15)21-9-5-14-10-13(4-8-20(14)30-21)11-22(25(33)34)31-24(32)23-17(27)2-1-3-18(23)28/h1-10,12,22H,11H2,(H,31,32)(H,33,34)
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n/an/a 748n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17219
PNG
(2,6-quinolinyl derivative, 41 | 3-[2-(2,6-dichloro...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1ccccc1
Show InChI InChI=1S/C25H18Cl2N2O3/c26-18-7-4-8-19(27)23(18)21-12-10-17-13-15(9-11-20(17)28-21)14-22(25(31)32)29-24(30)16-5-2-1-3-6-16/h1-13,22H,14H2,(H,29,30)(H,31,32)
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n/an/a 5.64E+3n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17204
PNG
(2,6-quinolinyl derivative, 26 | 2-[(2,6-dichloroph...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1ccccc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H18Cl2N2O3/c26-18-7-4-8-19(27)23(18)24(30)29-22(25(31)32)14-15-9-11-21-17(13-15)10-12-20(28-21)16-5-2-1-3-6-16/h1-13,22H,14H2,(H,29,30)(H,31,32)
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n/an/an/an/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17208
PNG
(2,6-quinolinyl derivative, 30 | 2-[(2,6-dichloroph...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H20Cl2N2O5S/c1-36(34,35)18-9-6-16(7-10-18)21-12-8-17-13-15(5-11-22(17)29-21)14-23(26(32)33)30-25(31)24-19(27)3-2-4-20(24)28/h2-13,23H,14H2,1H3,(H,30,31)(H,32,33)
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n/an/an/an/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM17211
PNG
(2,6-quinolinyl derivative, 33 | 2-[(2,6-dichloroph...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1nccs1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C22H15Cl2N3O3S/c23-14-2-1-3-15(24)19(14)20(28)27-18(22(29)30)11-12-4-6-16-13(10-12)5-7-17(26-16)21-25-8-9-31-21/h1-10,18H,11H2,(H,27,28)(H,29,30)
PDB

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PC cid
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PubMed
n/an/an/an/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...

Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%