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Compile Data Set for Download or QSAR

Found 416 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta7' AND taxid = 9606   
Target
(Institution)
LigandTarget
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/beta7


(Homo sapiens-Homo sapiens (human))
BDBM16801
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-d...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells


Bioorg Med Chem Lett 11: 2709-13 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50108331
PNG
(CHEMBL44204 | Pyrrolidine-1-carboxylic acid 4-((S)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C25H27Cl2N3O7S/c26-17-13-18(27)15-20(14-17)38(35,36)30-11-3-4-22(30)23(31)28-21(24(32)33)12-16-5-7-19(8-6-16)37-25(34)29-9-1-2-10-29/h5-8,13-15,21-22H,1-4,9-12H2,(H,28,31)(H,32,33)/t21-,22-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 ...


Bioorg Med Chem Lett 12: 159-63 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50372987
PNG
(CHEMBL258255)
Show SMILES Cn1ncc(-c2ccc(cc2)S(C)(=O)=O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H23Cl2N3O6S/c1-33-27(35)24(20(15-31-33)17-10-12-19(13-11-17)40(2,38)39)18-8-6-16(7-9-18)14-23(28(36)37)32-26(34)25-21(29)4-3-5-22(25)30/h3-13,15,23H,14H2,1-2H3,(H,32,34)(H,36,37)/t23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50108213
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2C(C)=O)C(O)=O)cc1
Show InChI InChI=1S/C22H24N2O5S/c1-14(25)24-13-30-12-19(24)21(26)23-18(22(27)28)11-15-7-9-16(10-8-15)17-5-3-4-6-20(17)29-2/h3-10,18-19H,11-13H2,1-2H3,(H,23,26)(H,27,28)/t18-,19+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells


Bioorg Med Chem Lett 12: 133-6 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50144751
PNG
((S)-2-({((S)-1-Benzenesulfonyl-azetidin-2-yl)-[(Z)...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NS(C)(=O)=O)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H31N3O8S2/c1-38-24-10-7-11-25(39-2)26(24)20-14-12-19(13-15-20)18-22(28(32)33)29-27(30-40(3,34)35)23-16-17-31(23)41(36,37)21-8-5-4-6-9-21/h4-15,22-23H,16-18H2,1-3H3,(H,29,30)(H,32,33)/t22-,23-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50116289
PNG
(2-[(1-Benzenesulfonyl-pyrrolidine-2-carbonyl)-amin...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O7S/c1-36-24-11-6-12-25(37-2)26(24)20-15-13-19(14-16-20)18-22(28(32)33)29-27(31)23-10-7-17-30(23)38(34,35)21-8-4-3-5-9-21/h3-6,8-9,11-16,22-23H,7,10,17-18H2,1-2H3,(H,29,31)(H,32,33)
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells


Bioorg Med Chem Lett 12: 2205-8 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50108338
PNG
(CHEMBL288474 | Pyrrolidine-1-carboxylic acid 4-{(S...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H29N3O7S/c29-23(22-9-6-16-28(22)36(33,34)20-7-2-1-3-8-20)26-21(24(30)31)17-18-10-12-19(13-11-18)35-25(32)27-14-4-5-15-27/h1-3,7-8,10-13,21-22H,4-6,9,14-17H2,(H,26,29)(H,30,31)/t21-,22-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 ...


Bioorg Med Chem Lett 12: 159-63 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM16802
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H19Cl2N3O5/c1-27-21(29)18(17(32-2)11-25-27)13-8-6-12(7-9-13)10-16(22(30)31)26-20(28)19-14(23)4-3-5-15(19)24/h3-9,11,16H,10H2,1-2H3,(H,26,28)(H,30,31)/t16-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50105377
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H30Cl2N2O7S/c1-29(12-5-13-33(29)41(37,38)22-16-20(30)15-21(31)17-22)28(36)32-23(27(34)35)14-18-8-10-19(11-9-18)26-24(39-2)6-4-7-25(26)40-3/h4,6-11,15-17,23H,5,12-14H2,1-3H3,(H,32,36)(H,34,35)/t23-,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells


Bioorg Med Chem Lett 11: 2709-13 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50437674
PNG
(CHEMBL2408066)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1
Show InChI InChI=1S/C29H41N7O6/c1-4-33(5-2)27-30-20-24(36(6-3)28(39)34-15-17-41-18-16-34)25(32-27)31-23(26(37)38)19-21-9-11-22(12-10-21)42-29(40)35-13-7-8-14-35/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50373006
PNG
(CHEMBL273183)
Show SMILES Cn1ncc(-c2ccc(cc2)C(N)=O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H22Cl2N4O5/c1-34-27(37)23(19(14-32-34)16-9-11-18(12-10-16)25(31)35)17-7-5-15(6-8-17)13-22(28(38)39)33-26(36)24-20(29)3-2-4-21(24)30/h2-12,14,22H,13H2,1H3,(H2,31,35)(H,33,36)(H,38,39)/t22-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50124258
PNG
(2-{[1-((S)-Benzenesulfonyl)-cyclobutanecarbonyl]-a...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO7S/c1-35-23-10-6-11-24(36-2)25(23)20-14-12-19(13-15-20)18-22(26(30)31)29-27(32)28(16-7-17-28)37(33,34)21-8-4-3-5-9-21/h3-6,8-15,22H,7,16-18H2,1-2H3,(H,29,32)(H,30,31)/t22-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50144792
PNG
((S)-2-(2,6-Dichloro-benzoylamino)-3-[2-(2,6-dichlo...)
Show SMILES OC(=O)[C@H](Cc1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C23H15Cl4N3O3/c24-12-3-1-4-13(25)19(12)21-28-16-8-7-11(9-17(16)29-21)10-18(23(32)33)30-22(31)20-14(26)5-2-6-15(20)27/h1-9,18H,10H2,(H,28,29)(H,30,31)(H,32,33)/t18-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of alpha4-beta7 integrin


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50116287
PNG
((S)-2-{[(S)-1-(2-Cyano-phenyl)-pyrrolidine-2-carbo...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2C#N)C(O)=O)cc1
Show InChI InChI=1S/C29H29N3O5/c1-36-25-10-5-11-26(37-2)27(25)20-14-12-19(13-15-20)17-22(29(34)35)31-28(33)24-9-6-16-32(24)23-8-4-3-7-21(23)18-30/h3-5,7-8,10-15,22,24H,6,9,16-17H2,1-2H3,(H,31,33)(H,34,35)/t22-,24-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells


Bioorg Med Chem Lett 12: 2205-8 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50108323
PNG
(CHEMBL43213 | Morpholine-4-carboxylic acid 4-((S)-...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCOCC2)cc1)C(O)=O
Show InChI InChI=1S/C26H29Cl2N3O8S/c1-26(7-2-8-31(26)40(36,37)21-15-18(27)14-19(28)16-21)24(34)29-22(23(32)33)13-17-3-5-20(6-4-17)39-25(35)30-9-11-38-12-10-30/h3-6,14-16,22H,2,7-13H2,1H3,(H,29,34)(H,32,33)/t22-,26-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 ...


Bioorg Med Chem Lett 12: 159-63 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50437675
PNG
(CHEMBL2408062)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1
Show InChI InChI=1S/C30H37N7O5/c1-4-35(5-2)29-32-20-25(37(6-3)27(38)23-11-7-8-16-31-23)26(34-29)33-24(28(39)40)19-21-12-14-22(15-13-21)42-30(41)36-17-9-10-18-36/h7-8,11-16,20,24H,4-6,9-10,17-19H2,1-3H3,(H,39,40)(H,32,33,34)/t24-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50124290
PNG
(3-(2'-Methoxy-biphenyl-4-yl)-2-{[1-((S)-1-methyl-1...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2nccn2C)C(O)=O)cc1
Show InChI InChI=1S/C26H29N3O6S/c1-29-16-15-27-25(29)36(33,34)26(13-5-6-14-26)24(32)28-21(23(30)31)17-18-9-11-19(12-10-18)20-7-3-4-8-22(20)35-2/h3-4,7-12,15-16,21H,5-6,13-14,17H2,1-2H3,(H,28,32)(H,30,31)/t21-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells


Bioorg Med Chem Lett 13: 885-90 (2003)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50373012
PNG
(CHEMBL409728)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2ccc(cc2Cl)S(C)(=O)=O)C(O)=O)cc1
Show InChI InChI=1S/C23H22ClN3O7S/c1-27-22(29)20(19(34-2)12-25-27)14-6-4-13(5-7-14)10-18(23(30)31)26-21(28)16-9-8-15(11-17(16)24)35(3,32)33/h4-9,11-12,18H,10H2,1-3H3,(H,26,28)(H,30,31)/t18-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50144755
PNG
((2S)-2-[(Z)-{[(2S)-1-(benzenesulfonyl)azetidin-2-y...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NC#N)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H28N4O6S/c1-37-24-9-6-10-25(38-2)26(24)20-13-11-19(12-14-20)17-22(28(33)34)31-27(30-18-29)23-15-16-32(23)39(35,36)21-7-4-3-5-8-21/h3-14,22-23H,15-17H2,1-2H3,(H,30,31)(H,33,34)/t22-,23-/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50144791
PNG
((S)-3-[2-(2,6-Dichloro-phenyl)-benzooxazol-5-yl]-2...)
Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cncc1Cl
Show InChI InChI=1S/C22H13Cl4N3O4/c23-11-2-1-3-12(24)19(11)21-29-15-6-10(4-5-17(15)33-21)7-16(22(31)32)28-20(30)18-13(25)8-27-9-14(18)26/h1-6,8-9,16H,7H2,(H,28,30)(H,31,32)/t16-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of alpha4-beta7 integrin


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50108343
PNG
(CHEMBL43858 | Pyrrolidine-1-carboxylic acid 4-{(S)...)
Show SMILES CS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(O)=O
Show InChI InChI=1S/C20H27N3O7S/c1-31(28,29)23-12-4-5-17(23)18(24)21-16(19(25)26)13-14-6-8-15(9-7-14)30-20(27)22-10-2-3-11-22/h6-9,16-17H,2-5,10-13H2,1H3,(H,21,24)(H,25,26)/t16-,17-/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 ...


Bioorg Med Chem Lett 12: 159-63 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50124226
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[1-((S)-4-flu...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2ccc(F)cc2)C(O)=O)cc1
Show InChI InChI=1S/C29H30FNO7S/c1-37-24-6-5-7-25(38-2)26(24)20-10-8-19(9-11-20)18-23(27(32)33)31-28(34)29(16-3-4-17-29)39(35,36)22-14-12-21(30)13-15-22/h5-15,23H,3-4,16-18H2,1-2H3,(H,31,34)(H,32,33)/t23-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50124260
PNG
(2-{[4-((S)-Benzenesulfonyl)-tetrahydro-thiopyran-4...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCSCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO7S2/c1-36-24-9-6-10-25(37-2)26(24)21-13-11-20(12-14-21)19-23(27(31)32)30-28(33)29(15-17-38-18-16-29)39(34,35)22-7-4-3-5-8-22/h3-14,23H,15-19H2,1-2H3,(H,30,33)(H,31,32)/t23-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50373002
PNG
(CHEMBL272966)
Show SMILES Cn1ncc(-c2ccc3OCOc3c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H21Cl2N3O6/c1-33-27(35)24(18(13-31-33)17-9-10-22-23(12-17)39-14-38-22)16-7-5-15(6-8-16)11-21(28(36)37)32-26(34)25-19(29)3-2-4-20(25)30/h2-10,12-13,21H,11,14H2,1H3,(H,32,34)(H,36,37)/t21-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50116298
PNG
(2-[(1-Benzenesulfonyl-cyclopentanecarbonyl)-amino]...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(CCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO7S/c1-36-24-11-8-12-25(37-2)26(24)21-15-13-20(14-16-21)19-23(27(31)32)30-28(33)29(17-6-7-18-29)38(34,35)22-9-4-3-5-10-22/h3-5,8-16,23H,6-7,17-19H2,1-2H3,(H,30,33)(H,31,32)
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells


Bioorg Med Chem Lett 12: 2205-8 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50124240
PNG
(2-{[1-((S)-Benzenesulfonyl)-cyclopentanecarbonyl]-...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO7S/c1-36-24-11-8-12-25(37-2)26(24)21-15-13-20(14-16-21)19-23(27(31)32)30-28(33)29(17-6-7-18-29)38(34,35)22-9-4-3-5-10-22/h3-5,8-16,23H,6-7,17-19H2,1-2H3,(H,30,33)(H,31,32)/t23-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50124242
PNG
(2-{[3-((S)-Benzenesulfonyl)-tetrahydro-furan-3-car...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCOC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO8S/c1-35-23-9-6-10-24(36-2)25(23)20-13-11-19(12-14-20)17-22(26(30)31)29-27(32)28(15-16-37-18-28)38(33,34)21-7-4-3-5-8-21/h3-14,22H,15-18H2,1-2H3,(H,29,32)(H,30,31)/t22-,28?/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50108328
PNG
(CHEMBL44357 | Pyrrolidine-1-carboxylic acid 4-((S)...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(O)=O
Show InChI InChI=1S/C26H29Cl2N3O7S/c1-26(9-4-12-31(26)39(36,37)21-15-18(27)14-19(28)16-21)24(34)29-22(23(32)33)13-17-5-7-20(8-6-17)38-25(35)30-10-2-3-11-30/h5-8,14-16,22H,2-4,9-13H2,1H3,(H,29,34)(H,32,33)/t22-,26-/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 ...


Bioorg Med Chem Lett 12: 159-63 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50116286
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-py...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cccnc2)C(O)=O)cc1
Show InChI InChI=1S/C27H29N3O5/c1-34-23-8-3-9-24(35-2)25(23)19-12-10-18(11-13-19)16-21(27(32)33)29-26(31)22-7-5-15-30(22)20-6-4-14-28-17-20/h3-4,6,8-14,17,21-22H,5,7,15-16H2,1-2H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells


Bioorg Med Chem Lett 12: 2205-8 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50144787
PNG
((S)-2-(2,6-Dichloro-benzoylamino)-3-[2-(2,6-dichlo...)
Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C23H14Cl4N2O4/c24-12-3-1-4-13(25)19(12)21(30)28-17(23(31)32)10-11-7-8-18-16(9-11)29-22(33-18)20-14(26)5-2-6-15(20)27/h1-9,17H,10H2,(H,28,30)(H,31,32)/t17-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of alpha4-beta7 integrin


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50116293
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-1-(3...)
Show SMILES COc1cccc(c1)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O
Show InChI InChI=1S/C29H32N2O6/c1-35-22-8-4-7-21(18-22)31-16-6-9-24(31)28(32)30-23(29(33)34)17-19-12-14-20(15-13-19)27-25(36-2)10-5-11-26(27)37-3/h4-5,7-8,10-15,18,23-24H,6,9,16-17H2,1-3H3,(H,30,32)(H,33,34)/t23-,24-/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells


Bioorg Med Chem Lett 12: 2205-8 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50437667
PNG
(CHEMBL2408064)
Show SMILES CCN(CC)C(=O)N(CC)c1cnc(nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(O)=O)N(CC)CC
Show InChI InChI=1S/C29H43N7O5/c1-6-33(7-2)27-30-20-24(36(10-5)28(39)34(8-3)9-4)25(32-27)31-23(26(37)38)19-21-13-15-22(16-14-21)41-29(40)35-17-11-12-18-35/h13-16,20,23H,6-12,17-19H2,1-5H3,(H,37,38)(H,30,31,32)/t23-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50113579
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-2-is...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(C)C)C(O)=O)cc1
Show InChI InChI=1S/C25H31NO6/c1-16(2)25(13-6-14-32-25)24(29)26-19(23(27)28)15-17-9-11-18(12-10-17)22-20(30-3)7-5-8-21(22)31-4/h5,7-12,16,19H,6,13-15H2,1-4H3,(H,26,29)(H,27,28)/t19-,25-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin


Bioorg Med Chem Lett 12: 1501-5 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50373000
PNG
(CHEMBL266525)
Show SMILES Cc1nccn1-c1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C25H21Cl2N5O4/c1-14-28-10-11-32(14)20-13-29-31(2)24(34)21(20)16-8-6-15(7-9-16)12-19(25(35)36)30-23(33)22-17(26)4-3-5-18(22)27/h3-11,13,19H,12H2,1-2H3,(H,30,33)(H,35,36)/t19-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50113546
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((R)-2-me...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CCCO2)C(O)=O)cc1
Show InChI InChI=1S/C23H27NO6/c1-23(12-5-13-30-23)22(27)24-17(21(25)26)14-15-8-10-16(11-9-15)20-18(28-2)6-4-7-19(20)29-3/h4,6-11,17H,5,12-14H2,1-3H3,(H,24,27)(H,25,26)/t17-,23+/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin


Bioorg Med Chem Lett 12: 1501-5 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50113555
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...)
Show SMILES COCCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O
Show InChI InChI=1S/C26H33NO7/c1-31-15-5-13-26(14-6-16-34-26)25(30)27-20(24(28)29)17-18-9-11-19(12-10-18)23-21(32-2)7-4-8-22(23)33-3/h4,7-12,20H,5-6,13-17H2,1-3H3,(H,27,30)(H,28,29)/t20-,26+/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin


Bioorg Med Chem Lett 12: 1501-5 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50113556
PNG
((2S)-3-[4-(2-methoxyphenyl)phenyl]-2-{[(2R)-2-[(mo...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)N2CCOCC2)C(O)=O)cc1
Show InChI InChI=1S/C26H30N2O7/c1-33-22-6-3-2-5-20(22)19-9-7-18(8-10-19)17-21(23(29)30)27-24(31)26(11-4-14-35-26)25(32)28-12-15-34-16-13-28/h2-3,5-10,21H,4,11-17H2,1H3,(H,27,31)(H,29,30)/t21-,26+/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin


Bioorg Med Chem Lett 12: 1501-5 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50108217
PNG
((S)-2-[((S)-3-Methanesulfonyl-thiazolidine-4-carbo...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2S(C)(=O)=O)C(O)=O)cc1
Show InChI InChI=1S/C21H24N2O6S2/c1-29-19-6-4-3-5-16(19)15-9-7-14(8-10-15)11-17(21(25)26)22-20(24)18-12-30-13-23(18)31(2,27)28/h3-10,17-18H,11-13H2,1-2H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells


Bioorg Med Chem Lett 12: 133-6 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50116291
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-py...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cnccn2)C(O)=O)cc1
Show InChI InChI=1S/C26H28N4O5/c1-34-21-6-3-7-22(35-2)24(21)18-10-8-17(9-11-18)15-19(26(32)33)29-25(31)20-5-4-14-30(20)23-16-27-12-13-28-23/h3,6-13,16,19-20H,4-5,14-15H2,1-2H3,(H,29,31)(H,32,33)/t19-,20-/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells


Bioorg Med Chem Lett 12: 2205-8 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50116165
PNG
((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-[(1-pyridin-3-y...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)c2cccnc2)C(O)=O)cc1
Show InChI InChI=1S/C27H28N2O4/c1-33-24-9-3-2-8-22(24)20-12-10-19(11-13-20)17-23(25(30)31)29-26(32)27(14-4-5-15-27)21-7-6-16-28-18-21/h2-3,6-13,16,18,23H,4-5,14-15,17H2,1H3,(H,29,32)(H,30,31)/t23-/m0/s1
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n/an/a 9.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 integrin binding to radiolabeled vascular cell adhesion molecule-1 (VCAM-1) Ig fusion protein in human Jurkat cells


Bioorg Med Chem Lett 12: 2141-4 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50108219
PNG
((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC1=O)C(O)=O
Show InChI InChI=1S/C26H33N5O10S2/c1-13(32)27-16(9-14-4-6-15(33)7-5-14)22(36)29-18-11-42-43-12-19(26(40)41)30-24(38)20-3-2-8-31(20)25(39)17(10-21(34)35)28-23(18)37/h4-7,16-20,33H,2-3,8-12H2,1H3,(H,27,32)(H,28,37)(H,29,36)(H,30,38)(H,34,35)(H,40,41)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50119096
PNG
((S)-2-(2-Chloro-benzoylamino)-3-[2'-(4-methyl-pipe...)
Show SMILES CN1CCN(Cc2ccccc2-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(O)=O)cc2)CC1
Show InChI InChI=1S/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/t26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50113559
PNG
((2S)-3-[4-(2-methoxyphenyl)phenyl]-2-{[(2S)-2-[2-(...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(CC(=O)N3CCOCC3)CCCO2)C(O)=O)cc1
Show InChI InChI=1S/C27H32N2O7/c1-34-23-6-3-2-5-21(23)20-9-7-19(8-10-20)17-22(25(31)32)28-26(33)27(11-4-14-36-27)18-24(30)29-12-15-35-16-13-29/h2-3,5-10,22H,4,11-18H2,1H3,(H,28,33)(H,31,32)/t22-,27-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 integrin binding to MAdCAM immunoglobulin


Bioorg Med Chem Lett 12: 1501-5 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50113547
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-2-is...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)C(C)C)C(O)=O)cc1
Show InChI InChI=1S/C26H31NO7/c1-16(2)23(28)26(13-6-14-34-26)25(31)27-19(24(29)30)15-17-9-11-18(12-10-17)22-20(32-3)7-5-8-21(22)33-4/h5,7-12,16,19H,6,13-15H2,1-4H3,(H,27,31)(H,29,30)/t19-,26-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin


Bioorg Med Chem Lett 12: 1501-5 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50105397
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O7S/c1-37-23-4-3-5-24(38-2)25(23)17-8-6-16(7-9-17)12-21(27(33)34)30-26(32)22-10-11-31(22)39(35,36)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H,30,32)(H,33,34)/t21-,22-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50119093
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(2'-dimethylaminom...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C25H25ClN2O3/c1-28(2)16-19-7-3-4-8-20(19)18-13-11-17(12-14-18)15-23(25(30)31)27-24(29)21-9-5-6-10-22(21)26/h3-14,23H,15-16H2,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50105397
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O7S/c1-37-23-4-3-5-24(38-2)25(23)17-8-6-16(7-9-17)12-21(27(33)34)30-26(32)22-10-11-31(22)39(35,36)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H,30,32)(H,33,34)/t21-,22-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells


Bioorg Med Chem Lett 11: 2709-13 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50108340
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES CN(C(=O)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C29H29Cl2N3O7S/c1-29(13-6-14-34(29)42(39,40)24-17-20(30)16-21(31)18-24)27(37)32-25(26(35)36)15-19-9-11-23(12-10-19)41-28(38)33(2)22-7-4-3-5-8-22/h3-5,7-12,16-18,25H,6,13-15H2,1-2H3,(H,32,37)(H,35,36)/t25-,29-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 ...


Bioorg Med Chem Lett 12: 159-63 (2001)

More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50437665
PNG
(CHEMBL2408065)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCCCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1
Show InChI InChI=1S/C30H43N7O5/c1-4-34(5-2)28-31-21-25(37(6-3)29(40)35-16-8-7-9-17-35)26(33-28)32-24(27(38)39)20-22-12-14-23(15-13-22)42-30(41)36-18-10-11-19-36/h12-15,21,24H,4-11,16-20H2,1-3H3,(H,38,39)(H,31,32,33)/t24-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens-Homo sapiens (human))
BDBM50119092
PNG
(4-Methyl-piperazine-1-carboxylic acid 4-[(S)-2-car...)
Show SMILES CN1CCN(CC1)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H24ClN3O5/c1-25-10-12-26(13-11-25)22(30)31-16-8-6-15(7-9-16)14-19(21(28)29)24-20(27)17-4-2-3-5-18(17)23/h2-9,19H,10-14H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)

More data for this
Ligand-Target Pair
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