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PubMed code 11755344

Compile data set for download or QSAR
Found 47 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrin alpha-4/beta-1


(Homo sapiens (Human))		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 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(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 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108336
PNG
((S)-3-(4-tert-Butoxycarbonylmethoxy-phenyl)-2-{[(S...)
Show SMILES CC(C)(C)OC(=O)COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C26H30Cl2N2O8S/c1-26(2,3)38-23(31)15-37-19-8-6-16(7-9-19)11-21(25(33)34)29-24(32)22-5-4-10-30(22)39(35,36)20-13-17(27)12-18(28)14-20/h6-9,12-14,21-22H,4-5,10-11,15H2,1-3H3,(H,29,32)(H,33,34)/t21-,22-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(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 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108330
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CC(=O)COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C23H24Cl2N2O7S/c1-14(28)13-34-18-6-4-15(5-7-18)9-20(23(30)31)26-22(29)21-3-2-8-27(21)35(32,33)19-11-16(24)10-17(25)12-19/h4-7,10-12,20-21H,2-3,8-9,13H2,1H3,(H,26,29)(H,30,31)/t20-,21-/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108337
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES CCN(CC)C(=O)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C26H31Cl2N3O7S/c1-4-30(5-2)25(35)38-20-9-7-17(8-10-20)13-22(23(32)33)29-24(34)26(3)11-6-12-31(26)39(36,37)21-15-18(27)14-19(28)16-21/h7-10,14-16,22H,4-6,11-13H2,1-3H3,(H,29,34)(H,32,33)/t22-,26-/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108333
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2nnn[nH]2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H22Cl2N6O6S/c23-14-9-15(24)11-17(10-14)37(34,35)30-7-1-2-19(30)21(31)25-18(22(32)33)8-13-3-5-16(6-4-13)36-12-20-26-28-29-27-20/h3-6,9-11,18-19H,1-2,7-8,12H2,(H,25,31)(H,32,33)(H,26,27,28,29)/t18-,19-/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108325
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-24(2,3)34-18-8-6-15(7-9-18)11-20(23(30)31)27-22(29)21-5-4-10-28(21)35(32,33)19-13-16(25)12-17(26)14-19/h6-9,12-14,20-21H,4-5,10-11H2,1-3H3,(H,27,29)(H,30,31)/t20-,21-/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108341
PNG
(CHEMBL290137 | Cyclopentanecarboxylic acid 4-((S)-...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)C2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H28Cl2N2O7S/c27-18-13-19(28)15-21(14-18)38(35,36)30-11-3-6-23(30)24(31)29-22(25(32)33)12-16-7-9-20(10-8-16)37-26(34)17-4-1-2-5-17/h7-10,13-15,17,22-23H,1-6,11-12H2,(H,29,31)(H,32,33)/t22-,23-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108322
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES CC(C)N(C(C)C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H35Cl2N3O7S/c1-17(2)33(18(3)4)27(37)40-22-9-7-19(8-10-22)13-24(25(34)35)31-26(36)28(5)11-6-12-32(28)41(38,39)23-15-20(29)14-21(30)16-23/h7-10,14-18,24H,6,11-13H2,1-5H3,(H,31,36)(H,34,35)/t24-,28-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(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 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108339
PNG
((S)-3-(4-Cyanomethoxy-phenyl)-2-{[(S)-1-(3,5-dichl...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCC#N)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H21Cl2N3O6S/c23-15-11-16(24)13-18(12-15)34(31,32)27-8-1-2-20(27)21(28)26-19(22(29)30)10-14-3-5-17(6-4-14)33-9-7-25/h3-6,11-13,19-20H,1-2,8-10H2,(H,26,28)(H,29,30)/t19-,20-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108332
PNG
(1H-Pyrrole-2-carboxylic acid 4-((S)-2-carboxy-2-{[...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)c2ccc[nH]2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C25H23Cl2N3O7S/c26-16-12-17(27)14-19(13-16)38(35,36)30-10-2-4-22(30)23(31)29-21(24(32)33)11-15-5-7-18(8-6-15)37-25(34)20-3-1-9-28-20/h1,3,5-9,12-14,21-22,28H,2,4,10-11H2,(H,29,31)(H,32,33)/t21-,22-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108329
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/m0/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108327
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C23H26Cl2N2O7S/c1-33-9-10-34-18-6-4-15(5-7-18)11-20(23(29)30)26-22(28)21-3-2-8-27(21)35(31,32)19-13-16(24)12-17(25)14-19/h4-7,12-14,20-21H,2-3,8-11H2,1H3,(H,26,28)(H,29,30)/t20-,21-/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108335
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/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
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108321
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C21H22Cl2N2O6S/c1-31-16-6-4-13(5-7-16)9-18(21(27)28)24-20(26)19-3-2-8-25(19)32(29,30)17-11-14(22)10-15(23)12-17/h4-7,10-12,18-19H,2-3,8-9H2,1H3,(H,24,26)(H,27,28)/t18-,19-/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
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-1


(Homo sapiens (Human))		BDBM50108344
PNG
((S)-3-(3-tert-Butoxycarbonylmethoxy-phenyl)-2-{[(S...)
Show SMILES CC(C)(C)OC(=O)COc1cccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)c1
Show InChI InChI=1S/C27H32Cl2N2O8S/c1-26(2,3)39-23(32)16-38-20-8-5-7-17(11-20)12-22(24(33)34)30-25(35)27(4)9-6-10-31(27)40(36,37)21-14-18(28)13-19(29)15-21/h5,7-8,11,13-15,22H,6,9-10,12,16H2,1-4H3,(H,30,35)(H,33,34)/t22-,27-/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
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108324
PNG
(Benzoic acid 4-((S)-2-carboxy-2-{[(S)-1-(3,5-dichl...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H24Cl2N2O7S/c28-19-14-20(29)16-22(15-19)39(36,37)31-12-4-7-24(31)25(32)30-23(26(33)34)13-17-8-10-21(11-9-17)38-27(35)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-16,23-24H,4,7,12-13H2,(H,30,32)(H,33,34)/t23-,24-/m0/s1
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n/an/a 0.450n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(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 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108326
PNG
((S)-3-(4-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)
Show SMILES CCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-2-3-11-34-19-8-6-16(7-9-19)12-21(24(30)31)27-23(29)22-5-4-10-28(22)35(32,33)20-14-17(25)13-18(26)15-20/h6-9,13-15,21-22H,2-5,10-12H2,1H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108345
PNG
((S)-3-(3-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1cccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)c1
Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-5-7-16(11-19)12-21(22(30)31)28-23(32)25(4)9-6-10-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h5,7-8,11,13-15,21H,6,9-10,12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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-1


(Homo sapiens (Human))		BDBM50108342
PNG
((S)-3-(4-Benzyloxy-phenyl)-2-{[(S)-1-(3,5-dichloro...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H26Cl2N2O6S/c28-20-14-21(29)16-23(15-20)38(35,36)31-12-4-7-25(31)26(32)30-24(27(33)34)13-18-8-10-22(11-9-18)37-17-19-5-2-1-3-6-19/h1-3,5-6,8-11,14-16,24-25H,4,7,12-13,17H2,(H,30,32)(H,33,34)/t24-,25-/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-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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))		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))		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))		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-1


(Homo sapiens (Human))		BDBM50108334
PNG
(CHEMBL42703 | Pyrrolidine-1-carboxylic acid 3-((S)...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1cccc(OC(=O)N2CCCC2)c1)C(O)=O
Show InChI InChI=1S/C26H29Cl2N3O7S/c1-26(8-5-11-31(26)39(36,37)21-15-18(27)14-19(28)16-21)24(34)29-22(23(32)33)13-17-6-4-7-20(12-17)38-25(35)30-9-2-3-10-30/h4,6-7,12,14-16,22H,2-3,5,8-11,13H2,1H3,(H,29,34)(H,32,33)/t22-,26-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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))		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))		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)


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


(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)


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


(Homo sapiens (Human))		BDBM50108332
PNG
(1H-Pyrrole-2-carboxylic acid 4-((S)-2-carboxy-2-{[...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)c2ccc[nH]2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C25H23Cl2N3O7S/c26-16-12-17(27)14-19(13-16)38(35,36)30-10-2-4-22(30)23(31)29-21(24(32)33)11-15-5-7-18(8-6-15)37-25(34)20-3-1-9-28-20/h1,3,5-9,12-14,21-22,28H,2,4,10-11H2,(H,29,31)(H,32,33)/t21-,22-/m0/s1
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n/an/a 13n/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))		BDBM50108337
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES CCN(CC)C(=O)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C26H31Cl2N3O7S/c1-4-30(5-2)25(35)38-20-9-7-17(8-10-20)13-22(23(32)33)29-24(34)26(3)11-6-12-31(26)39(36,37)21-15-18(27)14-19(28)16-21/h7-10,14-16,22H,4-6,11-13H2,1-3H3,(H,29,34)(H,32,33)/t22-,26-/m0/s1
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n/an/a 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)


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


(Homo sapiens (Human))		BDBM50108324
PNG
(Benzoic acid 4-((S)-2-carboxy-2-{[(S)-1-(3,5-dichl...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H24Cl2N2O7S/c28-19-14-20(29)16-22(15-19)39(36,37)31-12-4-7-24(31)25(32)30-23(26(33)34)13-17-8-10-21(11-9-17)38-27(35)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-16,23-24H,4,7,12-13H2,(H,30,32)(H,33,34)/t23-,24-/m0/s1
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n/an/a 43n/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))		BDBM50108330
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CC(=O)COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C23H24Cl2N2O7S/c1-14(28)13-34-18-6-4-15(5-7-18)9-20(23(30)31)26-22(29)21-3-2-8-27(21)35(32,33)19-11-16(24)10-17(25)12-19/h4-7,10-12,20-21H,2-3,8-9,13H2,1H3,(H,26,29)(H,30,31)/t20-,21-/m0/s1
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n/an/a 51n/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))		BDBM50108341
PNG
(CHEMBL290137 | Cyclopentanecarboxylic acid 4-((S)-...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)C2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H28Cl2N2O7S/c27-18-13-19(28)15-21(14-18)38(35,36)30-11-3-6-23(30)24(31)29-22(25(32)33)12-16-7-9-20(10-8-16)37-26(34)17-4-1-2-5-17/h7-10,13-15,17,22-23H,1-6,11-12H2,(H,29,31)(H,32,33)/t22-,23-/m0/s1
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n/an/a 59n/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))		BDBM50108322
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES CC(C)N(C(C)C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H35Cl2N3O7S/c1-17(2)33(18(3)4)27(37)40-22-9-7-19(8-10-22)13-24(25(34)35)31-26(36)28(5)11-6-12-32(28)41(38,39)23-15-20(29)14-21(30)16-23/h7-10,14-18,24H,6,11-13H2,1-5H3,(H,31,36)(H,34,35)/t24-,28-/m0/s1
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n/an/a 62n/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))		BDBM50108327
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C23H26Cl2N2O7S/c1-33-9-10-34-18-6-4-15(5-7-18)11-20(23(29)30)26-22(28)21-3-2-8-27(21)35(31,32)19-13-16(24)12-17(25)14-19/h4-7,12-14,20-21H,2-3,8-11H2,1H3,(H,26,28)(H,29,30)/t20-,21-/m0/s1
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n/an/a 63n/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))		BDBM50108325
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-24(2,3)34-18-8-6-15(7-9-18)11-20(23(30)31)27-22(29)21-5-4-10-28(21)35(32,33)19-13-16(25)12-17(26)14-19/h6-9,12-14,20-21H,4-5,10-11H2,1-3H3,(H,27,29)(H,30,31)/t20-,21-/m0/s1
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n/an/a 116n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells

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))		BDBM50108333
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2nnn[nH]2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H22Cl2N6O6S/c23-14-9-15(24)11-17(10-14)37(34,35)30-7-1-2-19(30)21(31)25-18(22(32)33)8-13-3-5-16(6-4-13)36-12-20-26-28-29-27-20/h3-6,9-11,18-19H,1-2,7-8,12H2,(H,25,31)(H,32,33)(H,26,27,28,29)/t18-,19-/m0/s1
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n/an/a 166n/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))		BDBM50108336
PNG
((S)-3-(4-tert-Butoxycarbonylmethoxy-phenyl)-2-{[(S...)
Show SMILES CC(C)(C)OC(=O)COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C26H30Cl2N2O8S/c1-26(2,3)38-23(31)15-37-19-8-6-16(7-9-19)11-21(25(33)34)29-24(32)22-5-4-10-30(22)39(35,36)20-13-17(27)12-18(28)14-20/h6-9,12-14,21-22H,4-5,10-11,15H2,1-3H3,(H,29,32)(H,33,34)/t21-,22-/m0/s1
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n/an/a 211n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...

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))		BDBM50108339
PNG
((S)-3-(4-Cyanomethoxy-phenyl)-2-{[(S)-1-(3,5-dichl...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCC#N)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H21Cl2N3O6S/c23-15-11-16(24)13-18(12-15)34(31,32)27-8-1-2-20(27)21(28)26-19(22(29)30)10-14-3-5-17(6-4-14)33-9-7-25/h3-6,11-13,19-20H,1-2,8-10H2,(H,26,28)(H,29,30)/t19-,20-/m0/s1
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n/an/a 246n/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))		BDBM50108326
PNG
((S)-3-(4-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)
Show SMILES CCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-2-3-11-34-19-8-6-16(7-9-19)12-21(24(30)31)27-23(29)22-5-4-10-28(22)35(32,33)20-14-17(25)13-18(26)15-20/h6-9,13-15,21-22H,2-5,10-12H2,1H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1
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n/an/a 299n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells

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))		BDBM50108321
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C21H22Cl2N2O6S/c1-31-16-6-4-13(5-7-16)9-18(21(27)28)24-20(26)19-3-2-8-25(19)32(29,30)17-11-14(22)10-15(23)12-17/h4-7,10-12,18-19H,2-3,8-9H2,1H3,(H,24,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a 362n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells

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))		BDBM50108329
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/m0/s1
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n/an/a 647n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells

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))		BDBM50108335
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 820n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells

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))		BDBM50108342
PNG
((S)-3-(4-Benzyloxy-phenyl)-2-{[(S)-1-(3,5-dichloro...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H26Cl2N2O6S/c28-20-14-21(29)16-23(15-20)38(35,36)31-12-4-7-25(31)26(32)30-24(27(33)34)13-18-8-10-22(11-9-18)37-17-19-5-2-1-3-6-19/h1-3,5-6,8-11,14-16,24-25H,4,7,12-13,17H2,(H,30,32)(H,33,34)/t24-,25-/m0/s1
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n/an/a 849n/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
* indicates data uncertainty>20%