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PubMed code 15081035

Compile data set for download or QSAR
Found 24 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))		BDBM50105372
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)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)

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-1


(Homo sapiens (Human))		BDBM50105372
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)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/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
Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)

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-1


(Homo sapiens (Human))		BDBM50144790
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/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
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)

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-1


(Homo sapiens (Human))		BDBM50144790
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
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n/an/a 0.310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)

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-1


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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)

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-1


(Homo sapiens (Human))		BDBM50144786
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H20Cl4N4O5S/c27-14-10-15(28)12-16(11-14)40(38,39)34-7-6-22(34)25(35)33-21(26(36)37)9-13-4-5-19-20(8-13)32-24(31-19)23-17(29)2-1-3-18(23)30/h1-5,8,10-12,21-22H,6-7,9H2,(H,31,32)(H,33,35)(H,36,37)/t21-,22-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)

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-1


(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 0.690n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)

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-1


(Homo sapiens (Human))		BDBM50144789
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H19Cl4N3O6S/c27-14-10-15(28)12-16(11-14)40(37,38)33-7-6-21(33)24(34)31-20(26(35)36)9-13-4-5-22-19(8-13)32-25(39-22)23-17(29)2-1-3-18(23)30/h1-5,8,10-12,20-21H,6-7,9H2,(H,31,34)(H,35,36)/t20-,21-/m0/s1
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n/an/a 0.740n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)

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-1


(Homo sapiens (Human))		BDBM50144787
PNG
((S)-2-(2,6-Dichloro-benzoylamino)-3-[2-(2,6-dichlo...)
Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C23H14Cl4N2O4/c24-12-3-1-4-13(25)19(12)21(30)28-17(23(31)32)10-11-7-8-18-16(9-11)29-22(33-18)20-14(26)5-2-6-15(20)27/h1-9,17H,10H2,(H,28,30)(H,31,32)/t17-/m0/s1
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n/an/a 0.790n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)

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-1


(Homo sapiens (Human))		BDBM50144788
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc2nc(oc2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H19Cl4N3O6S/c27-14-10-15(28)12-16(11-14)40(37,38)33-7-6-21(33)24(34)31-20(26(35)36)8-13-4-5-19-22(9-13)39-25(32-19)23-17(29)2-1-3-18(23)30/h1-5,9-12,20-21H,6-8H2,(H,31,34)(H,35,36)/t20-,21-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)

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-1


(Homo sapiens (Human))		BDBM50144786
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H20Cl4N4O5S/c27-14-10-15(28)12-16(11-14)40(38,39)34-7-6-22(34)25(35)33-21(26(36)37)9-13-4-5-19-20(8-13)32-24(31-19)23-17(29)2-1-3-18(23)30/h1-5,8,10-12,21-22H,6-7,9H2,(H,31,32)(H,33,35)(H,36,37)/t21-,22-/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
Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)

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))		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-1


(Homo sapiens (Human))		BDBM50144789
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H19Cl4N3O6S/c27-14-10-15(28)12-16(11-14)40(37,38)33-7-6-21(33)24(34)31-20(26(35)36)9-13-4-5-22-19(8-13)32-25(39-22)23-17(29)2-1-3-18(23)30/h1-5,8,10-12,20-21H,6-7,9H2,(H,31,34)(H,35,36)/t20-,21-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)

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



Merck Research Laboratories

Curated by ChEMBL


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

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))		BDBM50105372
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)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1
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n/an/a 14n/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-1


(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 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)

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))		BDBM50144790
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
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n/an/a 22n/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-1


(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 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)

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-1


(Homo sapiens (Human))		BDBM50144788
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc2nc(oc2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H19Cl4N3O6S/c27-14-10-15(28)12-16(11-14)40(37,38)33-7-6-21(33)24(34)31-20(26(35)36)8-13-4-5-19-22(9-13)39-25(32-19)23-17(29)2-1-3-18(23)30/h1-5,9-12,20-21H,6-8H2,(H,31,34)(H,35,36)/t20-,21-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)

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-1


(Homo sapiens (Human))		BDBM50144787
PNG
((S)-2-(2,6-Dichloro-benzoylamino)-3-[2-(2,6-dichlo...)
Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C23H14Cl4N2O4/c24-12-3-1-4-13(25)19(12)21(30)28-17(23(31)32)10-11-7-8-18-16(9-11)29-22(33-18)20-14(26)5-2-6-15(20)27/h1-9,17H,10H2,(H,28,30)(H,31,32)/t17-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)

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))		BDBM50144786
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H20Cl4N4O5S/c27-14-10-15(28)12-16(11-14)40(38,39)34-7-6-22(34)25(35)33-21(26(36)37)9-13-4-5-19-20(8-13)32-24(31-19)23-17(29)2-1-3-18(23)30/h1-5,8,10-12,21-22H,6-7,9H2,(H,31,32)(H,33,35)(H,36,37)/t21-,22-/m0/s1
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n/an/a 105n/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))		BDBM50144789
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H19Cl4N3O6S/c27-14-10-15(28)12-16(11-14)40(37,38)33-7-6-21(33)24(34)31-20(26(35)36)9-13-4-5-22-19(8-13)32-25(39-22)23-17(29)2-1-3-18(23)30/h1-5,8,10-12,20-21H,6-7,9H2,(H,31,34)(H,35,36)/t20-,21-/m0/s1
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n/an/a 179n/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))		BDBM50144788
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc2nc(oc2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H19Cl4N3O6S/c27-14-10-15(28)12-16(11-14)40(37,38)33-7-6-21(33)24(34)31-20(26(35)36)8-13-4-5-19-22(9-13)39-25(32-19)23-17(29)2-1-3-18(23)30/h1-5,9-12,20-21H,6-8H2,(H,31,34)(H,35,36)/t20-,21-/m0/s1
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n/an/a 1.70E+3n/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
* indicates data uncertainty>20%