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PubMed code 11140722

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))		BDBM50095252
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095253
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2ccccc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H25N3O6/c33-25-15-14-24(31(25)17-19-6-2-1-3-7-19)26(34)30-23(29(37)38)16-18-10-12-20(13-11-18)32-27(35)21-8-4-5-9-22(21)28(32)36/h1-13,23-24H,14-17H2,(H,30,34)(H,37,38)/t23-,24-/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095248
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CC2(CCCC2)CC1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C30H33N3O6/c34-25-13-12-24(32(25)19-21-6-2-1-3-7-21)28(37)31-23(29(38)39)16-20-8-10-22(11-9-20)33-26(35)17-30(18-27(33)36)14-4-5-15-30/h1-3,6-11,23-24H,4-5,12-19H2,(H,31,37)(H,38,39)/t23-,24-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095247
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES CC(C)Cc1cc(O)n(c1O)-c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H33N3O6/c1-18(2)14-21-16-26(34)32(28(21)36)22-10-8-19(9-11-22)15-23(29(37)38)30-27(35)24-12-13-25(33)31(24)17-20-6-4-3-5-7-20/h3-11,16,18,23-24,34,36H,12-15,17H2,1-2H3,(H,30,35)(H,37,38)/t23-,24-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095242
PNG
((S)-3-[4-(3-Benzyl-2,5-dioxo-pyrrolidin-1-yl)-phen...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(Cc2ccccc2)c1O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C32H31N3O6/c36-28-16-15-27(34(28)20-23-9-5-2-6-10-23)30(38)33-26(32(40)41)18-22-11-13-25(14-12-22)35-29(37)19-24(31(35)39)17-21-7-3-1-4-8-21/h1-14,19,26-27,37,39H,15-18,20H2,(H,33,38)(H,40,41)/t26-,27-/m0/s1
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n/an/a 0.940n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095251
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc2ccccc2c1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C30H27N3O6/c34-26-15-14-25(32(26)18-20-6-2-1-3-7-20)28(36)31-24(30(38)39)16-19-10-12-22(13-11-19)33-27(35)17-21-8-4-5-9-23(21)29(33)37/h1-13,17,24-25,35H,14-16,18H2,(H,31,36)(H,38,39)/t24-,25-/m0/s1
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n/an/a 0.980n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095249
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CCC(C1=O)c1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C32H31N3O6/c36-28-18-16-27(34(28)20-22-7-3-1-4-8-22)30(38)33-26(32(40)41)19-21-11-13-24(14-12-21)35-29(37)17-15-25(31(35)39)23-9-5-2-6-10-23/h1-14,25-27H,15-20H2,(H,33,38)(H,40,41)/t25?,26-,27-/m0/s1
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n/an/a 0.990n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095245
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(c1O)-c1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C31H29N3O6/c35-27-16-15-26(33(27)19-21-7-3-1-4-8-21)29(37)32-25(31(39)40)17-20-11-13-23(14-12-20)34-28(36)18-24(30(34)38)22-9-5-2-6-10-22/h1-14,18,25-26,36,38H,15-17,19H2,(H,32,37)(H,39,40)/t25-,26-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095241
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(c1O)-c1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C31H29N3O7/c35-23-12-8-21(9-13-23)24-17-28(37)34(30(24)39)22-10-6-19(7-11-22)16-25(31(40)41)32-29(38)26-14-15-27(36)33(26)18-20-4-2-1-3-5-20/h1-13,17,25-26,35,37,39H,14-16,18H2,(H,32,38)(H,40,41)/t25-,26-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095244
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1Cc2ccccc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H27N3O5/c33-26-15-14-25(32(26)17-20-6-2-1-3-7-20)27(34)30-24(29(36)37)16-19-10-12-22(13-11-19)31-18-21-8-4-5-9-23(21)28(31)35/h1-13,24-25H,14-18H2,(H,30,34)(H,36,37)/t24-,25-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095246
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)ccc1O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C25H25N3O6/c29-21-11-10-20(27(21)15-17-4-2-1-3-5-17)24(32)26-19(25(33)34)14-16-6-8-18(9-7-16)28-22(30)12-13-23(28)31/h1-9,12-13,19-20,30-31H,10-11,14-15H2,(H,26,32)(H,33,34)/t19-,20-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095243
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2ccncc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H24N4O6/c33-24-11-10-23(31(24)16-18-4-2-1-3-5-18)25(34)30-22(28(37)38)14-17-6-8-19(9-7-17)32-26(35)20-12-13-29-15-21(20)27(32)36/h1-9,12-13,15,22-23H,10-11,14,16H2,(H,30,34)(H,37,38)/t22-,23-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095250
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1CCCC1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C25H27N3O5/c29-22-7-4-14-27(22)19-10-8-17(9-11-19)15-20(25(32)33)26-24(31)21-12-13-23(30)28(21)16-18-5-2-1-3-6-18/h1-3,5-6,8-11,20-21H,4,7,12-16H2,(H,26,31)(H,32,33)/t20-,21-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095253
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2ccccc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H25N3O6/c33-25-15-14-24(31(25)17-19-6-2-1-3-7-19)26(34)30-23(29(37)38)16-18-10-12-20(13-11-18)32-27(35)21-8-4-5-9-22(21)28(32)36/h1-13,23-24H,14-17H2,(H,30,34)(H,37,38)/t23-,24-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095247
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES CC(C)Cc1cc(O)n(c1O)-c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H33N3O6/c1-18(2)14-21-16-26(34)32(28(21)36)22-10-8-19(9-11-22)15-23(29(37)38)30-27(35)24-12-13-25(33)31(24)17-20-6-4-3-5-7-20/h3-11,16,18,23-24,34,36H,12-15,17H2,1-2H3,(H,30,35)(H,37,38)/t23-,24-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095248
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CC2(CCCC2)CC1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C30H33N3O6/c34-25-13-12-24(32(25)19-21-6-2-1-3-7-21)28(37)31-23(29(38)39)16-20-8-10-22(11-9-20)33-26(35)17-30(18-27(33)36)14-4-5-15-30/h1-3,6-11,23-24H,4-5,12-19H2,(H,31,37)(H,38,39)/t23-,24-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095245
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(c1O)-c1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C31H29N3O6/c35-27-16-15-26(33(27)19-21-7-3-1-4-8-21)29(37)32-25(31(39)40)17-20-11-13-23(14-12-20)34-28(36)18-24(30(34)38)22-9-5-2-6-10-22/h1-14,18,25-26,36,38H,15-17,19H2,(H,32,37)(H,39,40)/t25-,26-/m0/s1
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n/an/a 92n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095251
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc2ccccc2c1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C30H27N3O6/c34-26-15-14-25(32(26)18-20-6-2-1-3-7-20)28(36)31-24(30(38)39)16-19-10-12-22(13-11-19)33-27(35)17-21-8-4-5-9-23(21)29(33)37/h1-13,17,24-25,35H,14-16,18H2,(H,31,36)(H,38,39)/t24-,25-/m0/s1
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n/an/a 107n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095242
PNG
((S)-3-[4-(3-Benzyl-2,5-dioxo-pyrrolidin-1-yl)-phen...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(Cc2ccccc2)c1O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C32H31N3O6/c36-28-16-15-27(34(28)20-23-9-5-2-6-10-23)30(38)33-26(32(40)41)18-22-11-13-25(14-12-22)35-29(37)19-24(31(35)39)17-21-7-3-1-4-8-21/h1-14,19,26-27,37,39H,15-18,20H2,(H,33,38)(H,40,41)/t26-,27-/m0/s1
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n/an/a 123n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095249
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CCC(C1=O)c1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C32H31N3O6/c36-28-18-16-27(34(28)20-22-7-3-1-4-8-22)30(38)33-26(32(40)41)19-21-11-13-24(14-12-21)35-29(37)17-15-25(31(35)39)23-9-5-2-6-10-23/h1-14,25-27H,15-20H2,(H,33,38)(H,40,41)/t25?,26-,27-/m0/s1
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n/an/a 184n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095246
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)ccc1O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C25H25N3O6/c29-21-11-10-20(27(21)15-17-4-2-1-3-5-17)24(32)26-19(25(33)34)14-16-6-8-18(9-7-16)28-22(30)12-13-23(28)31/h1-9,12-13,19-20,30-31H,10-11,14-15H2,(H,26,32)(H,33,34)/t19-,20-/m0/s1
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n/an/a 286n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095241
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(c1O)-c1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C31H29N3O7/c35-23-12-8-21(9-13-23)24-17-28(37)34(30(24)39)22-10-6-19(7-11-22)16-25(31(40)41)32-29(38)26-14-15-27(36)33(26)18-20-4-2-1-3-5-20/h1-13,17,25-26,35,37,39H,14-16,18H2,(H,32,38)(H,40,41)/t25-,26-/m0/s1
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n/an/a 420n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095244
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1Cc2ccccc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H27N3O5/c33-26-15-14-25(32(26)17-20-6-2-1-3-7-20)27(34)30-24(29(36)37)16-19-10-12-22(13-11-19)31-18-21-8-4-5-9-23(21)28(31)35/h1-13,24-25H,14-18H2,(H,30,34)(H,36,37)/t24-,25-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50095243
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2ccncc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H24N4O6/c33-24-11-10-23(31(24)16-18-4-2-1-3-5-18)25(34)30-22(28(37)38)14-17-6-8-19(9-7-17)32-26(35)20-12-13-29-15-21(20)27(32)36/h1-9,12-13,15,22-23H,10-11,14,16H2,(H,30,34)(H,37,38)/t22-,23-/m0/s1
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n/an/a 650n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay

Bioorg Med Chem Lett 11: 1-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3V2H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%