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PubMed code 11858990

Compile data set for download or QSAR
Found 20 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


(Homo sapiens (Human))		BDBM50110330
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[6-(propane-1-...)
Show SMILES CCCS(=O)(=O)c1cc(NC(Cc2ccc(cc2)-c2c(OC)cccc2OC)C(O)=O)ncn1
Show InChI InChI=1S/C24H27N3O6S/c1-4-12-34(30,31)22-14-21(25-15-26-22)27-18(24(28)29)13-16-8-10-17(11-9-16)23-19(32-2)6-5-7-20(23)33-3/h5-11,14-15,18H,4,12-13H2,1-3H3,(H,28,29)(H,25,26,27)
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n/an/a 0.390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110347
PNG
(2-Benzoylamino-3-(2',6'-dimethoxy-biphenyl-4-yl)-p...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(NC(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H23NO5/c1-29-20-9-6-10-21(30-2)22(20)17-13-11-16(12-14-17)15-19(24(27)28)25-23(26)18-7-4-3-5-8-18/h3-14,19H,15H2,1-2H3,(H,25,26)(H,27,28)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110332
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[3-(pyrrolidin...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2cccc(c2)S(=O)(=O)N2CCCC2)C(O)=O)cc1
Show InChI InChI=1S/C27H30N2O6S/c1-34-24-9-6-10-25(35-2)26(24)20-13-11-19(12-14-20)17-23(27(30)31)28-21-7-5-8-22(18-21)36(32,33)29-15-3-4-16-29/h5-14,18,23,28H,3-4,15-17H2,1-2H3,(H,30,31)
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110336
PNG
((S)-2-Acetylamino-3-(2',6'-dimethoxy-biphenyl-4-yl...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(C)=O)C(O)=O)cc1
Show InChI InChI=1S/C19H21NO5/c1-12(21)20-15(19(22)23)11-13-7-9-14(10-8-13)18-16(24-2)5-4-6-17(18)25-3/h4-10,15H,11H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110340
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[5-(pyrrolidin...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccc(cn2)C(=O)N2CCCC2)C(O)=O)cc1
Show InChI InChI=1S/C27H29N3O5/c1-34-22-6-5-7-23(35-2)25(22)19-10-8-18(9-11-19)16-21(27(32)33)29-24-13-12-20(17-28-24)26(31)30-14-3-4-15-30/h5-13,17,21H,3-4,14-16H2,1-2H3,(H,28,29)(H,32,33)
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110345
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[4-(pyrrolidin...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccc(cc2)S(=O)(=O)N2CCCC2)C(O)=O)cc1
Show InChI InChI=1S/C27H30N2O6S/c1-34-24-6-5-7-25(35-2)26(24)20-10-8-19(9-11-20)18-23(27(30)31)28-21-12-14-22(15-13-21)36(32,33)29-16-3-4-17-29/h5-15,23,28H,3-4,16-18H2,1-2H3,(H,30,31)
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n/an/a 91n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110349
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(4-methanesulf...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccc(cc2)S(C)(=O)=O)C(O)=O)cc1
Show InChI InChI=1S/C24H25NO6S/c1-30-21-5-4-6-22(31-2)23(21)17-9-7-16(8-10-17)15-20(24(26)27)25-18-11-13-19(14-12-18)32(3,28)29/h4-14,20,25H,15H2,1-3H3,(H,26,27)
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n/an/a 97n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110335
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(pyridin-4-yla...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccncc2)C(O)=O)cc1
Show InChI InChI=1S/C22H22N2O4/c1-27-19-4-3-5-20(28-2)21(19)16-8-6-15(7-9-16)14-18(22(25)26)24-17-10-12-23-13-11-17/h3-13,18H,14H2,1-2H3,(H,23,24)(H,25,26)
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n/an/a 170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110337
PNG
(2-(4-Benzenesulfonyl-phenylamino)-3-(2',6'-dimetho...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccc(cc2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H27NO6S/c1-35-26-9-6-10-27(36-2)28(26)21-13-11-20(12-14-21)19-25(29(31)32)30-22-15-17-24(18-16-22)37(33,34)23-7-4-3-5-8-23/h3-18,25,30H,19H2,1-2H3,(H,31,32)
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n/an/a 240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110348
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[4-(pyrrolidin...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccc(cc2)C(=O)N2CCCC2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O5/c1-34-24-6-5-7-25(35-2)26(24)20-10-8-19(9-11-20)18-23(28(32)33)29-22-14-12-21(13-15-22)27(31)30-16-3-4-17-30/h5-15,23,29H,3-4,16-18H2,1-2H3,(H,32,33)
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n/an/a 320n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110343
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(pyridin-2-yla...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccccn2)C(O)=O)cc1
Show InChI InChI=1S/C22H22N2O4/c1-27-18-6-5-7-19(28-2)21(18)16-11-9-15(10-12-16)14-17(22(25)26)24-20-8-3-4-13-23-20/h3-13,17H,14H2,1-2H3,(H,23,24)(H,25,26)
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n/an/a 610n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110339
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(pyridin-3-yla...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2cccnc2)C(O)=O)cc1
Show InChI InChI=1S/C22H22N2O4/c1-27-19-6-3-7-20(28-2)21(19)16-10-8-15(9-11-16)13-18(22(25)26)24-17-5-4-12-23-14-17/h3-12,14,18,24H,13H2,1-2H3,(H,25,26)
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n/an/a 820n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110334
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(5-trifluorome...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccc(cn2)C(F)(F)F)C(O)=O)cc1
Show InChI InChI=1S/C23H21F3N2O4/c1-31-18-4-3-5-19(32-2)21(18)15-8-6-14(7-9-15)12-17(22(29)30)28-20-11-10-16(13-27-20)23(24,25)26/h3-11,13,17H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 3.19E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110333
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(2-nitro-pheny...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccccc2[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C23H22N2O6/c1-30-20-8-5-9-21(31-2)22(20)16-12-10-15(11-13-16)14-18(23(26)27)24-17-6-3-4-7-19(17)25(28)29/h3-13,18,24H,14H2,1-2H3,(H,26,27)
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n/an/a 3.55E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110346
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(6-methoxy-pyr...)
Show SMILES COc1cccc(NC(Cc2ccc(cc2)-c2c(OC)cccc2OC)C(O)=O)n1
Show InChI InChI=1S/C23H24N2O5/c1-28-18-6-4-7-19(29-2)22(18)16-12-10-15(11-13-16)14-17(23(26)27)24-20-8-5-9-21(25-20)30-3/h4-13,17H,14H2,1-3H3,(H,24,25)(H,26,27)
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n/an/a 4.18E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110344
PNG
(2-(3-Cyano-phenylamino)-3-(2',6'-dimethoxy-bipheny...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2cccc(c2)C#N)C(O)=O)cc1
Show InChI InChI=1S/C24H22N2O4/c1-29-21-7-4-8-22(30-2)23(21)18-11-9-16(10-12-18)14-20(24(27)28)26-19-6-3-5-17(13-19)15-25/h3-13,20,26H,14H2,1-2H3,(H,27,28)
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n/an/a 4.36E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110338
PNG
(2-(4-Cyano-phenylamino)-3-(2',6'-dimethoxy-bipheny...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccc(cc2)C#N)C(O)=O)cc1
Show InChI InChI=1S/C24H22N2O4/c1-29-21-4-3-5-22(30-2)23(21)18-10-6-16(7-11-18)14-20(24(27)28)26-19-12-8-17(15-25)9-13-19/h3-13,20,26H,14H2,1-2H3,(H,27,28)
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n/an/a 4.47E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110342
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(4-nitro-pheny...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccc(cc2)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C23H22N2O6/c1-30-20-4-3-5-21(31-2)22(20)16-8-6-15(7-9-16)14-19(23(26)27)24-17-10-12-18(13-11-17)25(28)29/h3-13,19,24H,14H2,1-2H3,(H,26,27)
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n/an/a 5.25E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110331
PNG
(2-(3,5-Dichloro-phenylamino)-3-(2',6'-dimethoxy-bi...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C23H21Cl2NO4/c1-29-20-4-3-5-21(30-2)22(20)15-8-6-14(7-9-15)10-19(23(27)28)26-18-12-16(24)11-17(25)13-18/h3-9,11-13,19,26H,10H2,1-2H3,(H,27,28)
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n/an/a 6.49E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110341
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-phenylamino-pr...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(Nc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C23H23NO4/c1-27-20-9-6-10-21(28-2)22(20)17-13-11-16(12-14-17)15-19(23(25)26)24-18-7-4-3-5-8-18/h3-14,19,24H,15H2,1-2H3,(H,25,26)
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n/an/a 8.87E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells.

Bioorg Med Chem Lett 12: 729-31 (2002)


BindingDB Entry DOI: 10.7270/Q2PN96XC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%