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Compile Data Set for Download or QSAR

Found 41 hits with Last Name = 'gallant' and Initial = 'd'   
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-7


(Homo sapiens (Human))		BDBM50374929
PNG
(CHEMBL402364)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1cccc2ccccc12
Show InChI InChI=1S/C23H15N3O3/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,24H,(H,25,27,29)/b18-12-
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n/an/a 60n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374925
PNG
(CHEMBL272367)
Show SMILES Cn1cc(\C=C2\C(=O)NC(=O)N(C2=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H17N3O3/c1-26-14-16(18-10-4-5-11-20(18)26)13-19-22(28)25-24(30)27(23(19)29)21-12-6-8-15-7-2-3-9-17(15)21/h2-14H,1H3,(H,25,28,30)/b19-13-
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n/an/a 180n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374930
PNG
(CHEMBL257458)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1ccccc1-c1ccccc1
Show InChI InChI=1S/C25H17N3O3/c29-23-20(14-17-15-26-21-12-6-4-10-18(17)21)24(30)28(25(31)27-23)22-13-7-5-11-19(22)16-8-2-1-3-9-16/h1-15,26H,(H,27,29,31)/b20-14-
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n/an/a 260n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374933
PNG
(CHEMBL402647)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1ccccc1
Show InChI InChI=1S/C19H13N3O3/c23-17-15(10-12-11-20-16-9-5-4-8-14(12)16)18(24)22(19(25)21-17)13-6-2-1-3-7-13/h1-11,20H,(H,21,23,25)/b15-10-
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n/an/a 900n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374928
PNG
(CHEMBL404714)
Show SMILES Clc1ccc(cc1)N1C(=O)NC(=O)\C(=C\c2ccccc2)C1=O
Show InChI InChI=1S/C17H11ClN2O3/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)/b14-10-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374927
PNG
(CHEMBL255836)
Show SMILES FC(F)(F)c1ccc(\C=C2\C(=O)NC(=O)N(C2=O)c2ccccc2)cc1
Show InChI InChI=1S/C18H11F3N2O3/c19-18(20,21)12-8-6-11(7-9-12)10-14-15(24)22-17(26)23(16(14)25)13-4-2-1-3-5-13/h1-10H,(H,22,24,26)/b14-10-
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n/an/a 1.30E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374935
PNG
(CHEMBL271052)
Show SMILES O=C1NC(=O)\C(=C\c2ccco2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C15H10N2O4/c18-13-12(9-11-7-4-8-21-11)14(19)17(15(20)16-13)10-5-2-1-3-6-10/h1-9H,(H,16,18,20)/b12-9-
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n/an/a 1.30E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374926
PNG
(CHEMBL272366)
Show SMILES Clc1cc(Cl)cc(c1)N1C(=O)NC(=O)\C(=C\c2ccccc2)C1=O
Show InChI InChI=1S/C17H10Cl2N2O3/c18-11-7-12(19)9-13(8-11)21-16(23)14(15(22)20-17(21)24)6-10-4-2-1-3-5-10/h1-9H,(H,20,22,24)/b14-6-
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n/an/a 1.60E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374923
PNG
(CHEMBL255561)
Show SMILES O=C1NC(=O)\C(=C\c2ccccc2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C17H12N2O3/c20-15-14(11-12-7-3-1-4-8-12)16(21)19(17(22)18-15)13-9-5-2-6-10-13/h1-11H,(H,18,20,22)/b14-11-
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n/an/a 2.20E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374934
PNG
(CHEMBL271051)
Show SMILES Cn1cc(\C=C2\C(=O)NC(=O)N(C2=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C20H15N3O3/c1-22-12-13(15-9-5-6-10-17(15)22)11-16-18(24)21-20(26)23(19(16)25)14-7-3-2-4-8-14/h2-12H,1H3,(H,21,24,26)/b16-11-
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n/an/a 4.10E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374924
PNG
(CHEMBL406677)
Show SMILES CN1C(=O)N(C(=O)\C(=C/c2c[nH]c3ccccc23)C1=O)c1cccc2ccccc12
Show InChI InChI=1S/C24H17N3O3/c1-26-22(28)19(13-16-14-25-20-11-5-4-9-17(16)20)23(29)27(24(26)30)21-12-6-8-15-7-2-3-10-18(15)21/h2-14,25H,1H3/b19-13-
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n/an/a 5.50E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090113
PNG
((S)-2-(2-Hydroxy-5-nitro-benzylamino)-N-(3-methyl-...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1ccccc1)NCc1cc(ccc1O)[N+]([O-])=O
Show InChI InChI=1S/C21H27N3O4/c1-15(2)10-11-22-21(26)19(12-16-6-4-3-5-7-16)23-14-17-13-18(24(27)28)8-9-20(17)25/h3-9,13,15,19,23,25H,10-12,14H2,1-2H3,(H,22,26)/t19-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090108
PNG
((S)-2-(2-Hydroxy-5-nitro-benzylamino)-3-phenyl-pro...)
Show SMILES Oc1ccc(cc1CN[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C23H22N2O5/c26-22-12-11-20(25(28)29)14-19(22)15-24-21(13-17-7-3-1-4-8-17)23(27)30-16-18-9-5-2-6-10-18/h1-12,14,21,24,26H,13,15-16H2/t21-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090117
PNG
((S)-2-(2-Hydroxy-5-nitro-benzylamino)-3-phenyl-pro...)
Show SMILES CC(C)CCOC(=O)[C@H](Cc1ccccc1)NCc1cc(ccc1O)[N+]([O-])=O
Show InChI InChI=1S/C21H26N2O5/c1-15(2)10-11-28-21(25)19(12-16-6-4-3-5-7-16)22-14-17-13-18(23(26)27)8-9-20(17)24/h3-9,13,15,19,22,24H,10-12,14H2,1-2H3/t19-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374936
PNG
(CHEMBL402795)
Show SMILES O=C(\C=C\c1ccccc1)/C=C1/C(=O)NC(=O)N(C1=O)c1ccccc1
Show InChI InChI=1S/C20H14N2O4/c23-16(12-11-14-7-3-1-4-8-14)13-17-18(24)21-20(26)22(19(17)25)15-9-5-2-6-10-15/h1-13H,(H,21,24,26)/b12-11+,17-13-
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n/an/a 8.60E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090119
PNG
((S)-2-(2-Hydroxy-5-nitro-benzylamino)-3-phenyl-pro...)
Show SMILES CC(C)(C)COC(=O)[C@H](Cc1ccccc1)NCc1cc(ccc1O)[N+]([O-])=O
Show InChI InChI=1S/C21H26N2O5/c1-21(2,3)14-28-20(25)18(11-15-7-5-4-6-8-15)22-13-16-12-17(23(26)27)9-10-19(16)24/h4-10,12,18,22,24H,11,13-14H2,1-3H3/t18-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374932
PNG
(CHEMBL271050)
Show SMILES O=C1NC(=O)\C(=C\c2cc3ccccc3[nH]2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C19H13N3O3/c23-17-15(11-13-10-12-6-4-5-9-16(12)20-13)18(24)22(19(25)21-17)14-7-2-1-3-8-14/h1-11,20H,(H,21,23,25)/b15-11-
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n/an/a 1.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50374930
PNG
(CHEMBL257458)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1ccccc1-c1ccccc1
Show InChI InChI=1S/C25H17N3O3/c29-23-20(14-17-15-26-21-12-6-4-10-18(17)21)24(30)28(25(31)27-23)22-13-7-5-11-19(22)16-8-2-1-3-9-16/h1-15,26H,(H,27,29,31)/b20-14-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-4-beta-1-VCAM interaction

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50374930
PNG
(CHEMBL257458)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1ccccc1-c1ccccc1
Show InChI InChI=1S/C25H17N3O3/c29-23-20(14-17-15-26-21-12-6-4-10-18(17)21)24(30)28(25(31)27-23)22-13-7-5-11-19(22)16-8-2-1-3-9-16/h1-15,26H,(H,27,29,31)/b20-14-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-5-beta-1-fibronectin interaction

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50374935
PNG
(CHEMBL271052)
Show SMILES O=C1NC(=O)\C(=C\c2ccco2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C15H10N2O4/c18-13-12(9-11-7-4-8-21-11)14(19)17(15(20)16-13)10-5-2-1-3-6-10/h1-9H,(H,16,18,20)/b12-9-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-4-beta-1-VCAM interaction

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50374929
PNG
(CHEMBL402364)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1cccc2ccccc12
Show InChI InChI=1S/C23H15N3O3/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,24H,(H,25,27,29)/b18-12-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-4-beta-1-VCAM interaction

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50374929
PNG
(CHEMBL402364)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1cccc2ccccc12
Show InChI InChI=1S/C23H15N3O3/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,24H,(H,25,27,29)/b18-12-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-5-beta-1-fibronectin interaction

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50374935
PNG
(CHEMBL271052)
Show SMILES O=C1NC(=O)\C(=C\c2ccco2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C15H10N2O4/c18-13-12(9-11-7-4-8-21-11)14(19)17(15(20)16-13)10-5-2-1-3-6-10/h1-9H,(H,16,18,20)/b12-9-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-5-beta-1-fibronectin interaction

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50374931
PNG
(CHEMBL402126)
Show SMILES CC(C)(C)N1C(=O)NC(=O)\C(=C\c2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C17H17N3O3/c1-17(2,3)20-15(22)12(14(21)19-16(20)23)8-10-9-18-13-7-5-4-6-11(10)13/h4-9,18H,1-3H3,(H,19,21,23)/b12-8-
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Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay

Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090105
PNG
((S)-2-(2-Hydroxy-5-nitro-benzylamino)-3-phenyl-pro...)
Show SMILES CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1cc(ccc1O)[N+]([O-])=O
Show InChI InChI=1S/C20H24N2O5/c1-20(2,3)27-19(24)17(11-14-7-5-4-6-8-14)21-13-15-12-16(22(25)26)9-10-18(15)23/h4-10,12,17,21,23H,11,13H2,1-3H3/t17-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090116
PNG
((S)-2-(2-Methoxy-benzylamino)-3-phenyl-propionic a...)
Show SMILES COc1ccccc1CN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C21H27NO3/c1-21(2,3)25-20(23)18(14-16-10-6-5-7-11-16)22-15-17-12-8-9-13-19(17)24-4/h5-13,18,22H,14-15H2,1-4H3/t18-/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090115
PNG
((S)-2-(3-Hydroxy-benzylamino)-3-phenyl-propionic a...)
Show SMILES CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1cccc(O)c1
Show InChI InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)18(13-15-8-5-4-6-9-15)21-14-16-10-7-11-17(22)12-16/h4-12,18,21-22H,13-14H2,1-3H3/t18-/m0/s1
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n/an/a 5.40E+4n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090107
PNG
((S)-2-(2-Hydroxy-benzylamino)-3-phenyl-propionic a...)
Show SMILES CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccccc1O
Show InChI InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)17(13-15-9-5-4-6-10-15)21-14-16-11-7-8-12-18(16)22/h4-12,17,21-22H,13-14H2,1-3H3/t17-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090118
PNG
((S)-2-(2-Hydroxy-5-nitro-benzylamino)-3-phenyl-pro...)
Show SMILES CC(=C)CCOC(=O)[C@H](Cc1ccccc1)NCc1cc(ccc1O)[N+]([O-])=O
Show InChI InChI=1S/C21H24N2O5/c1-15(2)10-11-28-21(25)19(12-16-6-4-3-5-7-16)22-14-17-13-18(23(26)27)8-9-20(17)24/h3-9,13,19,22,24H,1,10-12,14H2,2H3/t19-/m0/s1
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n/an/a 8.20E+4n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090110
PNG
((S)-2-(4-Hydroxy-benzylamino)-3-phenyl-propionic a...)
Show SMILES CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccc(O)cc1
Show InChI InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)18(13-15-7-5-4-6-8-15)21-14-16-9-11-17(22)12-10-16/h4-12,18,21-22H,13-14H2,1-3H3/t18-/m0/s1
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n/an/a 8.50E+4n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090111
PNG
((S)-2-Benzylamino-3-phenyl-propionic acid tert-but...)
Show SMILES CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccccc1
Show InChI InChI=1S/C20H25NO2/c1-20(2,3)23-19(22)18(14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3/t18-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090106
PNG
((S)-2-(2-Fluoro-benzylamino)-3-phenyl-propionic ac...)
Show SMILES CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccccc1F
Show InChI InChI=1S/C20H24FNO2/c1-20(2,3)24-19(23)18(13-15-9-5-4-6-10-15)22-14-16-11-7-8-12-17(16)21/h4-12,18,22H,13-14H2,1-3H3/t18-/m0/s1
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n/an/a 1.17E+5n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090109
PNG
((S)-2-(4-Fluoro-benzylamino)-3-phenyl-propionic ac...)
Show SMILES CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H24FNO2/c1-20(2,3)24-19(23)18(13-15-7-5-4-6-8-15)22-14-16-9-11-17(21)12-10-16/h4-12,18,22H,13-14H2,1-3H3/t18-/m0/s1
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n/an/a 1.21E+5n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090120
PNG
((S)-2-(3-Methoxy-benzylamino)-3-phenyl-propionic a...)
Show SMILES COc1cccc(CN[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1
Show InChI InChI=1S/C21H27NO3/c1-21(2,3)25-20(23)19(14-16-9-6-5-7-10-16)22-15-17-11-8-12-18(13-17)24-4/h5-13,19,22H,14-15H2,1-4H3/t19-/m0/s1
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n/an/a 1.22E+5n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090114
PNG
((S)-2-(4-Methoxy-benzylamino)-3-phenyl-propionic a...)
Show SMILES COc1ccc(CN[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1
Show InChI InChI=1S/C21H27NO3/c1-21(2,3)25-20(23)19(14-16-8-6-5-7-9-16)22-15-17-10-12-18(24-4)13-11-17/h5-13,19,22H,14-15H2,1-4H3/t19-/m0/s1
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n/an/a 1.22E+5n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Mucosal addressin cell adhesion molecule 1


(Homo sapiens (Human))		BDBM50291325
PNG
((S)-3-((S)-2-Acetylamino-4-methyl-pentanoylamino)-...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C17H30N4O6/c1-8(2)6-11(19-10(5)22)16(26)20-12(7-13(23)24)17(27)21-14(9(3)4)15(18)25/h8-9,11-12,14H,6-7H2,1-5H3,(H2,18,25)(H,19,22)(H,20,26)(H,21,27)(H,23,24)/t11-,12-,14-/m0/s1
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n/an/a 1.26E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The concentration of compound required to prevent 50 percent of cells from adhering to MAdCAM-1

Bioorg Med Chem Lett 7: 711-714 (1997)


Article DOI: 10.1016/S0960-894X(97)00090-5
BindingDB Entry DOI: 10.7270/Q2V40V77
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50090112
PNG
((S)-2-(3-Fluoro-benzylamino)-3-phenyl-propionic ac...)
Show SMILES CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1cccc(F)c1
Show InChI InChI=1S/C20H24FNO2/c1-20(2,3)24-19(23)18(13-15-8-5-4-6-9-15)22-14-16-10-7-11-17(21)12-16/h4-12,18,22H,13-14H2,1-3H3/t18-/m0/s1
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n/an/a 1.76E+5n/an/an/an/an/an/a



Millennium Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells

Bioorg Med Chem Lett 10: 1497-9 (2000)


BindingDB Entry DOI: 10.7270/Q2DN4493
More data for this
Ligand-Target Pair
Mucosal addressin cell adhesion molecule 1


(Homo sapiens (Human))		BDBM50291324
PNG
(4-((S)-2-Acetylamino-4-methyl-pentanoylamino)-3-((...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)NCC(CC(O)=O)S(=O)(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C17H32N4O7S/c1-9(2)6-13(20-11(5)22)17(26)19-8-12(7-14(23)24)29(27,28)21-15(10(3)4)16(18)25/h9-10,12-13,15,21H,6-8H2,1-5H3,(H2,18,25)(H,19,26)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1
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n/an/a 2.19E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The concentration of compound required to prevent 50 percent of cells from adhering to MAdCAM-1

Bioorg Med Chem Lett 7: 711-714 (1997)


Article DOI: 10.1016/S0960-894X(97)00090-5
BindingDB Entry DOI: 10.7270/Q2V40V77
More data for this
Ligand-Target Pair
Mucosal addressin cell adhesion molecule 1


(Homo sapiens (Human))		BDBM50070605
PNG
((S)-3-((S)-2-Acetylamino-4-methyl-pentanoylamino)-...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
Show InChI InChI=1S/C16H28N4O7/c1-7(2)5-10(18-9(4)22)15(26)19-11(6-12(23)24)16(27)20-13(8(3)21)14(17)25/h7-8,10-11,13,21H,5-6H2,1-4H3,(H2,17,25)(H,18,22)(H,19,26)(H,20,27)(H,23,24)/t8-,10+,11+,13+/m1/s1
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n/an/a 2.76E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The concentration of compound required to prevent 50 percent of cells from adhering to MAdCAM-1

Bioorg Med Chem Lett 7: 711-714 (1997)


Article DOI: 10.1016/S0960-894X(97)00090-5
BindingDB Entry DOI: 10.7270/Q2V40V77
More data for this
Ligand-Target Pair
Mucosal addressin cell adhesion molecule 1


(Homo sapiens (Human))		BDBM50291323
PNG
((S)-3-((S)-2-Acetylamino-4-methyl-pentanoylamino)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C25H44N6O10/c1-11(2)7-15(21(26)37)28-24(40)18(10-32)30-25(41)20(13(5)33)31-23(39)17(9-19(35)36)29-22(38)16(8-12(3)4)27-14(6)34/h11-13,15-18,20,32-33H,7-10H2,1-6H3,(H2,26,37)(H,27,34)(H,28,40)(H,29,38)(H,30,41)(H,31,39)(H,35,36)/t13-,15+,16+,17+,18+,20+/m1/s1
PDB
MMDB

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Article
n/an/a 2.98E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The concentration of compound required to prevent 50 percent of cells from adhering to MAdCAM-1

Bioorg Med Chem Lett 7: 711-714 (1997)


Article DOI: 10.1016/S0960-894X(97)00090-5
BindingDB Entry DOI: 10.7270/Q2V40V77
More data for this
Ligand-Target Pair
Mucosal addressin cell adhesion molecule 1


(Homo sapiens (Human))		BDBM50291322
PNG
(4-((S)-2-Acetylamino-4-methyl-pentanoylamino)-3-((...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)NCC(CC(O)=O)S(=O)(=O)N[C@@H]([C@@H](C)O)C(N)=O
Show InChI InChI=1S/C16H30N4O8S/c1-8(2)5-12(19-10(4)22)16(26)18-7-11(6-13(23)24)29(27,28)20-14(9(3)21)15(17)25/h8-9,11-12,14,20-21H,5-7H2,1-4H3,(H2,17,25)(H,18,26)(H,19,22)(H,23,24)/t9-,11?,12+,14+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
n/an/a>5.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The concentration of compound required to prevent 50 percent of cells from adhering to MAdCAM-1

Bioorg Med Chem Lett 7: 711-714 (1997)


Article DOI: 10.1016/S0960-894X(97)00090-5
BindingDB Entry DOI: 10.7270/Q2V40V77
More data for this
Ligand-Target Pair