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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50012223   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
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 0.0500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(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 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(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 0.170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(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 0.340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(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 0.370n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116290
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-1-(4...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cc(cc(n2)[N+]([O-])=O)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C27H27N5O9/c1-40-21-6-3-7-22(41-2)25(21)17-10-8-16(9-11-17)13-19(27(34)35)28-26(33)20-5-4-12-30(20)23-14-18(31(36)37)15-24(29-23)32(38)39/h3,6-11,14-15,19-20H,4-5,12-13H2,1-2H3,(H,28,33)(H,34,35)/t19-,20-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(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 0.410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116294
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-ph...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O5/c1-34-24-11-6-12-25(35-2)26(24)20-15-13-19(14-16-20)18-22(28(32)33)29-27(31)23-10-7-17-30(23)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)/t22-,23-/m0/s1
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n/an/a 0.610n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116288
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]2CCCN2c2cncnc2)C(O)=O)cc1
Show InChI InChI=1S/C26H28N4O5/c1-34-22-6-3-7-23(35-2)24(22)18-10-8-17(9-11-18)13-20(26(32)33)29-25(31)21-5-4-12-30(21)19-14-27-16-28-15-19/h3,6-11,14-16,20-21H,4-5,12-13H2,1-2H3,(H,29,31)(H,32,33)/t20-,21-/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116296
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-1-(4...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccc(cc2)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C28H29N3O7/c1-37-24-6-3-7-25(38-2)26(24)19-10-8-18(9-11-19)17-22(28(33)34)29-27(32)23-5-4-16-30(23)20-12-14-21(15-13-20)31(35)36/h3,6-15,22-23H,4-5,16-17H2,1-2H3,(H,29,32)(H,33,34)/t22-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116297
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-is...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncc3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C31H31N3O5/c1-38-27-10-5-11-28(39-2)29(27)21-14-12-20(13-15-21)17-24(31(36)37)33-30(35)25-9-6-16-34(25)26-19-32-18-22-7-3-4-8-23(22)26/h3-5,7-8,10-15,18-19,24-25H,6,9,16-17H2,1-2H3,(H,33,35)(H,36,37)/t24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116295
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]2CCCN2c2ccccn2)C(O)=O)cc1
Show InChI InChI=1S/C27H29N3O5/c1-34-22-8-5-9-23(35-2)25(22)19-13-11-18(12-14-19)17-20(27(32)33)29-26(31)21-7-6-16-30(21)24-10-3-4-15-28-24/h3-5,8-15,20-21H,6-7,16-17H2,1-2H3,(H,29,31)(H,32,33)/t20-,21-/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
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116292
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[(1-phenyl-cyc...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(CCCC2)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO5/c1-34-24-11-8-12-25(35-2)26(24)21-15-13-20(14-16-21)19-23(27(31)32)30-28(33)29(17-6-7-18-29)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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


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


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(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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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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50116290
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-1-(4...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cc(cc(n2)[N+]([O-])=O)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C27H27N5O9/c1-40-21-6-3-7-22(41-2)25(21)17-10-8-16(9-11-17)13-19(27(34)35)28-26(33)20-5-4-12-30(20)23-14-18(31(36)37)15-24(29-23)32(38)39/h3,6-11,14-15,19-20H,4-5,12-13H2,1-2H3,(H,28,33)(H,34,35)/t19-,20-/m0/s1
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n/an/a 17n/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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50116296
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-1-(4...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccc(cc2)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C28H29N3O7/c1-37-24-6-3-7-25(38-2)26(24)19-10-8-18(9-11-19)17-22(28(33)34)29-27(32)23-5-4-16-30(23)20-12-14-21(15-13-20)31(35)36/h3,6-15,22-23H,4-5,16-17H2,1-2H3,(H,29,32)(H,33,34)/t22-,23-/m0/s1
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n/an/a 17n/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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50116295
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]2CCCN2c2ccccn2)C(O)=O)cc1
Show InChI InChI=1S/C27H29N3O5/c1-34-22-8-5-9-23(35-2)25(22)19-13-11-18(12-14-19)17-20(27(32)33)29-26(31)21-7-6-16-30(21)24-10-3-4-15-28-24/h3-5,8-15,20-21H,6-7,16-17H2,1-2H3,(H,29,31)(H,32,33)/t20-,21-/m0/s1
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n/an/a 18n/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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50116288
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]2CCCN2c2cncnc2)C(O)=O)cc1
Show InChI InChI=1S/C26H28N4O5/c1-34-22-6-3-7-23(35-2)24(22)18-10-8-17(9-11-18)13-20(26(32)33)29-25(31)21-5-4-12-30(21)19-14-27-16-28-15-19/h3,6-11,14-16,20-21H,4-5,12-13H2,1-2H3,(H,29,31)(H,32,33)/t20-,21-/m0/s1
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n/an/a 19n/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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50116294
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-ph...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O5/c1-34-24-11-6-12-25(35-2)26(24)20-15-13-19(14-16-20)18-22(28(32)33)29-27(31)23-10-7-17-30(23)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)/t22-,23-/m0/s1
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n/an/a 21n/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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50116297
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-is...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncc3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C31H31N3O5/c1-38-27-10-5-11-28(39-2)29(27)21-14-12-20(13-15-21)17-24(31(36)37)33-30(35)25-9-6-16-34(25)26-19-32-18-22-7-3-4-8-23(22)26/h3-5,7-8,10-15,18-19,24-25H,6,9,16-17H2,1-2H3,(H,33,35)(H,36,37)/t24-,25-/m0/s1
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n/an/a 45n/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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50116292
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[(1-phenyl-cyc...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(CCCC2)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO5/c1-34-24-11-8-12-25(35-2)26(24)21-15-13-20(14-16-21)19-23(27(31)32)30-28(33)29(17-6-7-18-29)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 110n/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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair