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Compile Data Set for Download or QSAR

Found 506 hits of ic50 for UniProtKB: P13612   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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))		BDBM314067
PNG
(US9610264, Compound 4)
Show SMILES O=C(CN1CCN(Cc2ccsc2)CC1)Nc1ccccc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C25H28N4O2S/c30-24(18-29-13-11-28(12-14-29)17-21-10-15-32-19-21)27-23-9-5-4-8-22(23)25(31)26-16-20-6-2-1-3-7-20/h1-10,15,19H,11-14,16-18H2,(H,26,31)(H,27,30)
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n/an/a 0.270n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314059
PNG
(US9610264, Compound 1)
Show SMILES O=C(CCc1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C23H22N2O2/c26-22(16-15-18-9-3-1-4-10-18)25-21-14-8-7-13-20(21)23(27)24-17-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,24,27)(H,25,26)
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n/an/a 0.330n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314070
PNG
(US9610264, Compound 6)
Show SMILES CC(N1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)CC1)C(=O)NC1CC1
Show InChI InChI=1S/C27H35N5O3/c1-19-7-9-21(10-8-19)17-28-27(35)23-5-3-4-6-24(23)30-25(33)18-31-13-15-32(16-14-31)20(2)26(34)29-22-11-12-22/h3-10,20,22H,11-18H2,1-2H3,(H,28,35)(H,29,34)(H,30,33)
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n/an/a 0.460n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16839
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:12.14,16.17,TLB:13:12:8.7:10.11,THB:3:5:8.7:10.11,(8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)|
Show InChI InChI=1S/C26H28Cl2N4O6/c27-18-12-29-13-19(28)22(18)24(35)30-16-5-1-14(2-6-16)11-20(26(37)38)31-25(36)23-15-3-7-17(8-4-15)32(23)21(34)9-10-33/h1-2,5-6,12-13,15,17,20,23,33H,3-4,7-11H2,(H,30,35)(H,31,36)(H,37,38)/t15?,17?,20-,23-/m0/s1
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n/an/a 0.600n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314068
PNG
(US9610264, Compound 5)
Show SMILES CC(NC(=O)c1ccccc1NC(=O)CN1C(=O)N(Cc2ccccc2)C(=O)C1=O)c1ccccc1
Show InChI InChI=1S/C27H24N4O5/c1-18(20-12-6-3-7-13-20)28-24(33)21-14-8-9-15-22(21)29-23(32)17-31-26(35)25(34)30(27(31)36)16-19-10-4-2-5-11-19/h2-15,18H,16-17H2,1H3,(H,28,33)(H,29,32)
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n/an/a 0.610n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314068
PNG
(US9610264, Compound 5)
Show SMILES CC(NC(=O)c1ccccc1NC(=O)CN1C(=O)N(Cc2ccccc2)C(=O)C1=O)c1ccccc1
Show InChI InChI=1S/C27H24N4O5/c1-18(20-12-6-3-7-13-20)28-24(33)21-14-8-9-15-22(21)29-23(32)17-31-26(35)25(34)30(27(31)36)16-19-10-4-2-5-11-19/h2-15,18H,16-17H2,1H3,(H,28,33)(H,29,32)
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n/an/a 0.640n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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 |r|
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)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314065
PNG
(US9610264, Compound 2)
Show SMILES Fc1ccc(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C22H19FN2O2/c23-18-12-10-16(11-13-18)14-21(26)25-20-9-5-4-8-19(20)22(27)24-15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,27)(H,25,26)
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n/an/a 0.890n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314071
PNG
(US9610264, Compound 7)
Show SMILES CC1(NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O)c1ccc(F)cc1
Show InChI InChI=1S/C26H23FN4O4/c1-26(18-11-13-19(27)14-12-18)24(34)31(25(35)30-26)16-22(32)29-21-10-6-5-9-20(21)23(33)28-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,28,33)(H,29,32)(H,30,35)
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KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314072
PNG
(US9610264, Compound 8)
Show SMILES CC(C)C(=O)Cc1cccc(c1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C26H26N2O3/c1-18(2)24(29)16-20-11-8-12-21(15-20)25(30)28-23-14-7-6-13-22(23)26(31)27-17-19-9-4-3-5-10-19/h3-15,18H,16-17H2,1-2H3,(H,27,31)(H,28,30)
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KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314074
PNG
(US9610264, Compound 9)
Show SMILES CC1CCCCN1CC(=O)Nc1ccccc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C22H27N3O2/c1-17-9-7-8-14-25(17)16-21(26)24-20-13-6-5-12-19(20)22(27)23-15-18-10-3-2-4-11-18/h2-6,10-13,17H,7-9,14-16H2,1H3,(H,23,27)(H,24,26)
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KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314075
PNG
(US9610264, Compound 10)
Show SMILES O=C(NCc1ccccc1)c1ccccc1NC(=O)c1cccc(c1)N(=O)=O
Show InChI InChI=1S/C21H17N3O4/c25-20(16-9-6-10-17(13-16)24(27)28)23-19-12-5-4-11-18(19)21(26)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,26)(H,23,25)
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n/an/a 1.64n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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)


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16812
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-eth...)
Show SMILES CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H21Cl2N3O5/c1-3-33-18-12-26-28(2)22(30)19(18)14-9-7-13(8-10-14)11-17(23(31)32)27-21(29)20-15(24)5-4-6-16(20)25/h4-10,12,17H,3,11H2,1-2H3,(H,27,29)(H,31,32)/t17-/m0/s1
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n/an/a 2n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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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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

Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16809
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-(2-...)
Show SMILES COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H21Cl2N3O6/c1-34-18-12-26-28(9-10-29)22(31)19(18)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16817
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(2-...)
Show SMILES Cn1ncc(OCCO)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C23H21Cl2N3O6/c1-28-22(31)19(18(12-26-28)34-10-9-29)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16810
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{5-met...)
Show SMILES COc1cnn(CCN2CCOCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H28Cl2N4O6/c1-38-22-16-30-33(10-9-32-11-13-39-14-12-32)26(35)23(22)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1
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n/an/a 2n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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)


BindingDB Entry DOI: 10.7270/Q2DR2TSX
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314077
PNG
(US9610264, Compound 11)
Show SMILES Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCC3C=CC=CC3C2)cc1 |c:24,26|
Show InChI InChI=1S/C26H29N3O2/c1-19-10-12-20(13-11-19)16-27-26(31)23-8-4-5-9-24(23)28-25(30)18-29-15-14-21-6-2-3-7-22(21)17-29/h2-13,21-22H,14-18H2,1H3,(H,27,31)(H,28,30)
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n/an/a 2.19n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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 |w:17.18|
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

Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314078
PNG
(US9610264, Compound 12)
Show SMILES CCC(=O)Nc1cccc(c1)C(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1
Show InChI InChI=1S/C25H25N3O3/c1-3-23(29)27-20-8-6-7-19(15-20)24(30)28-22-10-5-4-9-21(22)25(31)26-16-18-13-11-17(2)12-14-18/h4-15H,3,16H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)
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n/an/a 2.45n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314079
PNG
(US9610264, Compound 14)
Show SMILES CCOC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)CC1
Show InChI InChI=1S/C24H30N4O4/c1-3-32-24(31)28-15-13-27(14-16-28)17-22(29)26-21-12-8-7-11-20(21)23(30)25-18(2)19-9-5-4-6-10-19/h4-12,18H,3,13-17H2,1-2H3,(H,25,30)(H,26,29)
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n/an/a 2.64n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314080
PNG
(US9610264, Compound 13)
Show SMILES CC(NC(=O)c1ccccc1NC(=O)CN1CCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C25H25N3O2/c1-18(19-9-3-2-4-10-19)26-25(30)21-12-6-7-13-22(21)27-24(29)17-28-16-15-20-11-5-8-14-23(20)28/h2-14,18H,15-17H2,1H3,(H,26,30)(H,27,29)
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n/an/a 2.80n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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)


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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 |r|
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/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand

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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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 |r|
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

Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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

Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16816
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-met...)
Show SMILES Cn1ncc(N2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C25H24Cl2N4O5/c1-30-24(33)21(20(14-28-30)31-9-11-36-12-10-31)16-7-5-15(6-8-16)13-19(25(34)35)29-23(32)22-17(26)3-2-4-18(22)27/h2-8,14,19H,9-13H2,1H3,(H,29,32)(H,34,35)/t19-/m0/s1
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n/an/a 3n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16818
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{2-met...)
Show SMILES Cn1ncc(OCCN2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C27H28Cl2N4O6/c1-32-26(35)23(22(16-30-32)39-14-11-33-9-12-38-13-10-33)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1
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n/an/a 3n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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 |r|
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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Elan Pharmaceuticals

Curated by ChEMBL


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

Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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

Bioorg Med Chem Lett 14: 2331-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.098
BindingDB Entry DOI: 10.7270/Q2FN15PM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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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n/an/a 3.5n/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)


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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

Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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 |r|
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

Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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 |w:17.18|
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

Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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

Bioorg Med Chem Lett 14: 2331-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.098
BindingDB Entry DOI: 10.7270/Q2FN15PM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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)


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM314081
PNG
(US9610264, Compound 15)
Show SMILES CC(NC(=O)c1ccccc1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O4/c1-18(20-12-6-3-7-13-20)28-25(33)21-14-8-9-15-22(21)29-24(32)17-31-26(34)23(30-27(31)35)16-19-10-4-2-5-11-19/h2-15,18,23H,16-17H2,1H3,(H,28,33)(H,29,32)(H,30,35)
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US Patent
n/an/a 4.67n/an/an/an/an/an/a



KFLP BIOTECH, LLC

US Patent


Assay Description
The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...

US Patent US9610264 (2017)


BindingDB Entry DOI: 10.7270/Q2KH0QD4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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

Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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 alpha-4/beta-7


(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)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(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 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
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