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PubMed code 10782674

Compile data set for download or QSAR
Found 50 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))		BDBM50087594
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCC(=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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087612
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES Cc1ccc(c(c1)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H28N4O7/c1-18-7-12-24(33(39)40)22(15-18)27(35)30-21-10-8-19(9-11-21)16-23(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,15,23,25H,13-14,16-17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,25?/m0/s1
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n/an/a 0.740n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087620
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H25F4N3O5/c30-19-8-11-21(22(15-19)29(31,32)33)26(38)34-20-9-6-17(7-10-20)14-23(28(40)41)35-27(39)24-12-13-25(37)36(24)16-18-4-2-1-3-5-18/h1-11,15,23-24H,12-14,16H2,(H,34,38)(H,35,39)(H,40,41)/t23-,24?/m0/s1
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n/an/a 0.75n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087599
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES COc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H28N4O8/c1-41-25-13-11-21(33(39)40)16-22(25)27(35)30-20-9-7-18(8-10-20)15-23(29(37)38)31-28(36)24-12-14-26(34)32(24)17-19-5-3-2-4-6-19/h2-11,13,16,23-24H,12,14-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,24?/m0/s1
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n/an/a 0.820n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM and Ramos cell VLA-4 interaction

Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087629
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2[N+]([O-])=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-6-2-1-3-7-19)27(35)30-22(28(36)37)16-18-10-12-20(13-11-18)29-26(34)21-8-4-5-9-23(21)32(38)39/h1-13,22,24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/t22-,24?/m0/s1
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n/an/a 0.870n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087611
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES COc1ccc(cc1)-c1cccnc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C34H32N4O6/c1-44-26-15-11-24(12-16-26)27-8-5-19-35-31(27)33(41)36-25-13-9-22(10-14-25)20-28(34(42)43)37-32(40)29-17-18-30(39)38(29)21-23-6-3-2-4-7-23/h2-16,19,28-29H,17-18,20-21H2,1H3,(H,36,41)(H,37,40)(H,42,43)/t28-,29?/m0/s1
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n/an/a 0.880n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087605
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C31H28N4O5/c36-28-15-14-27(35(28)19-21-6-2-1-3-7-21)30(38)34-26(31(39)40)18-20-10-12-22(13-11-20)33-29(37)24-16-17-32-25-9-5-4-8-23(24)25/h1-13,16-17,26-27H,14-15,18-19H2,(H,33,37)(H,34,38)(H,39,40)/t26-,27?/m0/s1
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n/an/a 1.40n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087600
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(F)c(F)cc2F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H24F3N3O5/c29-20-14-22(31)21(30)13-19(20)26(36)32-18-8-6-16(7-9-18)12-23(28(38)39)33-27(37)24-10-11-25(35)34(24)15-17-4-2-1-3-5-17/h1-9,13-14,23-24H,10-12,15H2,(H,32,36)(H,33,37)(H,38,39)/t23-,24?/m0/s1
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n/an/a 1.60n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087598
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-4-2-1-3-5-19)27(35)30-23(28(36)37)16-18-6-10-21(11-7-18)29-26(34)20-8-12-22(13-9-20)32(38)39/h1-13,23-24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/t23-,24-/m0/s1
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n/an/a 2.20n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087596
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES COc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(O)=O)cc2)c(OC)n1
Show InChI InChI=1S/C29H30N4O7/c1-39-24-14-12-21(28(32-24)40-2)26(35)30-20-10-8-18(9-11-20)16-22(29(37)38)31-27(36)23-13-15-25(34)33(23)17-19-6-4-3-5-7-19/h3-12,14,22-23H,13,15-17H2,1-2H3,(H,30,35)(H,31,36)(H,37,38)/t22-,23?/m0/s1
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n/an/a 2.40n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087604
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES Cc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(O)=O)cc2)c(Cl)n1
Show InChI InChI=1S/C28H27ClN4O5/c1-17-7-12-21(25(29)30-17)26(35)31-20-10-8-18(9-11-20)15-22(28(37)38)32-27(36)23-13-14-24(34)33(23)16-19-5-3-2-4-6-19/h2-12,22-23H,13-16H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t22-,23?/m0/s1
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n/an/a 2.40n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087607
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccn2)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C27H26N4O5/c32-24-14-13-23(31(24)17-19-6-2-1-3-7-19)26(34)30-22(27(35)36)16-18-9-11-20(12-10-18)29-25(33)21-8-4-5-15-28-21/h1-12,15,22-23H,13-14,16-17H2,(H,29,33)(H,30,34)(H,35,36)/t22-,23?/m0/s1
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n/an/a 3.60n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087608
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc[nH]c2=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C27H26N4O6/c32-23-13-12-22(31(23)16-18-5-2-1-3-6-18)26(35)30-21(27(36)37)15-17-8-10-19(11-9-17)29-25(34)20-7-4-14-28-24(20)33/h1-11,14,21-22H,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,35)(H,36,37)/t21-,22?/m0/s1
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n/an/a 4n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087623
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cccc(c2)C#N)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H26N4O5/c30-17-21-7-4-8-22(15-21)27(35)31-23-11-9-19(10-12-23)16-24(29(37)38)32-28(36)25-13-14-26(34)33(25)18-20-5-2-1-3-6-20/h1-12,15,24-25H,13-14,16,18H2,(H,31,35)(H,32,36)(H,37,38)/t24-,25?/m0/s1
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n/an/a 4.60n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087624
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C32H34N4O7/c1-20(37)33-26(17-22-9-13-25(38)14-10-22)30(40)34-24-11-7-21(8-12-24)18-27(32(42)43)35-31(41)28-15-16-29(39)36(28)19-23-5-3-2-4-6-23/h2-14,26-28,38H,15-19H2,1H3,(H,33,37)(H,34,40)(H,35,41)(H,42,43)/t26-,27+,28+/m1/s1
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n/an/a 5.30n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087615
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H27N3O5/c32-25-16-15-24(31(25)18-20-7-3-1-4-8-20)27(34)30-23(28(35)36)17-19-11-13-22(14-12-19)29-26(33)21-9-5-2-6-10-21/h1-14,23-24H,15-18H2,(H,29,33)(H,30,34)(H,35,36)/t23-,24-/m0/s1
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n/an/a 6.30n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087628
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+]([O-])=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H25ClN4O7/c29-19-8-11-21(24(15-19)33(39)40)26(35)30-20-9-6-17(7-10-20)14-22(28(37)38)31-27(36)23-12-13-25(34)32(23)16-18-4-2-1-3-5-18/h1-11,15,22-23H,12-14,16H2,(H,30,35)(H,31,36)(H,37,38)/t22-,23?/m0/s1
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n/an/a 7n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087609
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C32H34N4O7/c1-20(37)33-26(17-22-9-13-25(38)14-10-22)30(40)34-24-11-7-21(8-12-24)18-27(32(42)43)35-31(41)28-15-16-29(39)36(28)19-23-5-3-2-4-6-23/h2-14,26-28,38H,15-19H2,1H3,(H,33,37)(H,34,40)(H,35,41)(H,42,43)/t26-,27-,28-/m0/s1
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n/an/a 8.20n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087595
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES Cc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H28N4O7/c1-18-7-12-22(33(39)40)16-23(18)27(35)30-21-10-8-19(9-11-21)15-24(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,16,24-25H,13-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t24-,25?/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM and Ramos cell VLA-4 interaction

Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087594
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCC(=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 12n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087597
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C27H26N4O8S/c32-25-15-14-24(30(25)17-19-4-2-1-3-5-19)26(33)28-23(27(34)35)16-18-6-8-20(9-7-18)29-40(38,39)22-12-10-21(11-13-22)31(36)37/h1-13,23-24,29H,14-17H2,(H,28,33)(H,34,35)/t23-,24-/m0/s1
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n/an/a 17n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087602
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H27N3O7/c32-26-15-14-25(30(26)17-20-4-2-1-3-5-20)27(33)29-24(28(34)35)16-19-8-12-23(13-9-19)38-18-21-6-10-22(11-7-21)31(36)37/h1-13,24-25H,14-18H2,(H,29,33)(H,34,35)/t24-,25-/m0/s1
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n/an/a 18n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087601
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C33H36N4O7/c1-21(38)35-27(17-23-11-13-26(39)14-12-23)31(41)34-19-24-9-7-22(8-10-24)18-28(33(43)44)36-32(42)29-15-16-30(40)37(29)20-25-5-3-2-4-6-25/h2-14,27-29,39H,15-20H2,1H3,(H,34,41)(H,35,38)(H,36,42)(H,43,44)/t27-,28-,29-/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087617
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H26F3N3O6S/c29-28(30,31)20-7-4-8-22(16-20)41(39,40)33-21-11-9-18(10-12-21)15-23(27(37)38)32-26(36)24-13-14-25(35)34(24)17-19-5-2-1-3-6-19/h1-12,16,23-24,33H,13-15,17H2,(H,32,36)(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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087620
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H25F4N3O5/c30-19-8-11-21(22(15-19)29(31,32)33)26(38)34-20-9-6-17(7-10-20)14-23(28(40)41)35-27(39)24-12-13-25(37)36(24)16-18-4-2-1-3-5-18/h1-11,15,23-24H,12-14,16H2,(H,34,38)(H,35,39)(H,40,41)/t23-,24?/m0/s1
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n/an/a 28n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087599
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES COc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H28N4O8/c1-41-25-13-11-21(33(39)40)16-22(25)27(35)30-20-9-7-18(8-10-20)15-23(29(37)38)31-28(36)24-12-14-26(34)32(24)17-19-5-3-2-4-6-19/h2-11,13,16,23-24H,12,14-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,24?/m0/s1
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n/an/a 28n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087632
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(COc2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H27N3O7/c32-26-15-14-25(30(26)17-20-4-2-1-3-5-20)27(33)29-24(28(34)35)16-19-6-8-21(9-7-19)18-38-23-12-10-22(11-13-23)31(36)37/h1-13,24-25H,14-18H2,(H,29,33)(H,34,35)/t24-,25-/m0/s1
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n/an/a 32n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087629
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2[N+]([O-])=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-6-2-1-3-7-19)27(35)30-22(28(36)37)16-18-10-12-20(13-11-18)29-26(34)21-8-4-5-9-23(21)32(38)39/h1-13,22,24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/t22-,24?/m0/s1
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n/an/a 33n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087630
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(CCc2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H30N2O4/c32-27-18-17-26(31(27)20-24-9-5-2-6-10-24)28(33)30-25(29(34)35)19-23-15-13-22(14-16-23)12-11-21-7-3-1-4-8-21/h1-10,13-16,25-26H,11-12,17-20H2,(H,30,33)(H,34,35)/t25-,26-/m0/s1
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n/an/a 38n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087621
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H26N2O4/c32-27-18-17-26(31(27)20-24-9-5-2-6-10-24)28(33)30-25(29(34)35)19-23-15-13-22(14-16-23)12-11-21-7-3-1-4-8-21/h1-10,13-16,25-26H,17-20H2,(H,30,33)(H,34,35)/t25-,26-/m0/s1
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n/an/a 53n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087606
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(ccc2C(F)(F)F)C(F)(F)F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C30H25F6N3O5/c31-29(32,33)19-8-11-22(30(34,35)36)21(15-19)26(41)37-20-9-6-17(7-10-20)14-23(28(43)44)38-27(42)24-12-13-25(40)39(24)16-18-4-2-1-3-5-18/h1-11,15,23-24H,12-14,16H2,(H,37,41)(H,38,42)(H,43,44)/t23-,24?/m0/s1
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n/an/a 54n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087622
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C25H24N2O4/c28-23-13-12-22(27(23)16-17-6-2-1-3-7-17)24(29)26-21(25(30)31)15-18-10-11-19-8-4-5-9-20(19)14-18/h1-11,14,21-22H,12-13,15-16H2,(H,26,29)(H,30,31)/t21-,22-/m0/s1
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n/an/a 59n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087610
PNG
(3-(4-azidomethylphenyl)-2-[1-benzyl-2-oxo-(5S)-dih...)
Show SMILES OC(=O)[C@H](Cc1ccc(CN=[N+]=[N-])cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C22H23N5O4/c23-26-24-13-16-8-6-15(7-9-16)12-18(22(30)31)25-21(29)19-10-11-20(28)27(19)14-17-4-2-1-3-5-17/h1-9,18-19H,10-14H2,(H,25,29)(H,30,31)/t18-,19-/m0/s1
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n/an/a 74n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087612
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES Cc1ccc(c(c1)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H28N4O7/c1-18-7-12-24(33(39)40)22(15-18)27(35)30-21-10-8-19(9-11-21)16-23(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,15,23,25H,13-14,16-17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,25?/m0/s1
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n/an/a 77n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087605
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C31H28N4O5/c36-28-15-14-27(35(28)19-21-6-2-1-3-7-21)30(38)34-26(31(39)40)18-20-10-12-22(13-11-20)33-29(37)24-16-17-32-25-9-5-4-8-23(24)25/h1-13,16-17,26-27H,14-15,18-19H2,(H,33,37)(H,34,38)(H,39,40)/t26-,27?/m0/s1
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n/an/a 80n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087626
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(\C=C\c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H27N3O6/c33-27-17-16-26(31(27)19-23-4-2-1-3-5-23)28(34)30-25(29(35)36)18-22-10-8-20(9-11-22)6-7-21-12-14-24(15-13-21)32(37)38/h1-15,25-26H,16-19H2,(H,30,34)(H,35,36)/b7-6+/t25-,26-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM and Ramos cell VLA-4 interaction

Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087600
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(F)c(F)cc2F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H24F3N3O5/c29-20-14-22(31)21(30)13-19(20)26(36)32-18-8-6-16(7-9-18)12-23(28(38)39)33-27(37)24-10-11-25(35)34(24)15-17-4-2-1-3-5-17/h1-9,13-14,23-24H,10-12,15H2,(H,32,36)(H,33,37)(H,38,39)/t23-,24?/m0/s1
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n/an/a 127n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087613
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C25H24N2O4/c28-23-14-13-22(27(23)16-17-7-2-1-3-8-17)24(29)26-21(25(30)31)15-19-11-6-10-18-9-4-5-12-20(18)19/h1-12,21-22H,13-16H2,(H,26,29)(H,30,31)/t21-,22-/m0/s1
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n/an/a 230n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087623
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cccc(c2)C#N)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H26N4O5/c30-17-21-7-4-8-22(15-21)27(35)31-23-11-9-19(10-12-23)16-24(29(37)38)32-28(36)25-13-14-26(34)33(25)18-20-5-2-1-3-6-20/h1-12,15,24-25H,13-14,16,18H2,(H,31,35)(H,32,36)(H,37,38)/t24-,25?/m0/s1
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n/an/a 260n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087607
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccn2)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C27H26N4O5/c32-24-14-13-23(31(24)17-19-6-2-1-3-7-19)26(34)30-22(27(35)36)16-18-9-11-20(12-10-18)29-25(33)21-8-4-5-15-28-21/h1-12,15,22-23H,13-14,16-17H2,(H,29,33)(H,30,34)(H,35,36)/t22-,23?/m0/s1
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n/an/a 260n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087603
PNG
((2S)-2-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]carbo...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C21H22N2O4/c24-19-12-11-18(23(19)14-16-9-5-2-6-10-16)20(25)22-17(21(26)27)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,22,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a 460n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087598
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-4-2-1-3-5-19)27(35)30-23(28(36)37)16-18-6-10-21(11-7-18)29-26(34)20-8-12-22(13-9-20)32(38)39/h1-13,23-24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/t23-,24-/m0/s1
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n/an/a 560n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087616
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C21H21N3O6/c25-19-11-10-18(23(19)13-15-4-2-1-3-5-15)20(26)22-17(21(27)28)12-14-6-8-16(9-7-14)24(29)30/h1-9,17-18H,10-13H2,(H,22,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 560n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087627
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C22H21N3O4/c23-13-16-8-6-15(7-9-16)12-18(22(28)29)24-21(27)19-10-11-20(26)25(19)14-17-4-2-1-3-5-17/h1-9,18-19H,10-12,14H2,(H,24,27)(H,28,29)/t18-,19-/m0/s1
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n/an/a 1.00E+3n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087619
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H28N4O7S/c29-40(38,39)22-12-8-20(9-13-22)26(34)30-21-10-6-18(7-11-21)16-23(28(36)37)31-27(35)24-14-15-25(33)32(24)17-19-4-2-1-3-5-19/h1-13,23-24H,14-17H2,(H,30,34)(H,31,35)(H,36,37)(H2,29,38,39)/t23-,24?/m0/s1
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n/an/a 1.06E+3n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087608
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc[nH]c2=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C27H26N4O6/c32-23-13-12-22(31(23)16-18-5-2-1-3-6-18)26(35)30-21(27(36)37)15-17-8-10-19(11-9-17)29-25(34)20-7-4-14-28-24(20)33/h1-11,14,21-22H,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,35)(H,36,37)/t21-,22?/m0/s1
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n/an/a 1.85E+3n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087609
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C32H34N4O7/c1-20(37)33-26(17-22-9-13-25(38)14-10-22)30(40)34-24-11-7-21(8-12-24)18-27(32(42)43)35-31(41)28-15-16-29(39)36(28)19-23-5-3-2-4-6-23/h2-14,26-28,38H,15-19H2,1H3,(H,33,37)(H,34,40)(H,35,41)(H,42,43)/t26-,27-,28-/m0/s1
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n/an/a 2.10E+3n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087597
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C27H26N4O8S/c32-25-15-14-24(30(25)17-19-4-2-1-3-5-19)26(33)28-23(27(34)35)16-18-6-8-20(9-7-18)29-40(38,39)22-12-10-21(11-13-22)31(36)37/h1-13,23-24,29H,14-17H2,(H,28,33)(H,34,35)/t23-,24-/m0/s1
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n/an/a 1.60E+4n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087617
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H26F3N3O6S/c29-28(30,31)20-7-4-8-22(16-20)41(39,40)33-21-11-9-18(10-12-21)15-23(27(37)38)32-26(36)24-13-14-25(35)34(24)17-19-5-2-1-3-6-19/h1-12,16,23-24,33H,13-15,17H2,(H,32,36)(H,37,38)/t23-,24-/m0/s1
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n/an/a 2.60E+4n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50087625
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES CC1CCC(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)CC1 |wU:6.6,wD:10.9,(7.93,.88,;8.99,-.23,;10.5,.12,;11.55,-1,;11.13,-2.47,;12.22,-3.57,;12.18,-5.11,;10.83,-5.85,;10.85,-7.39,;12.35,-7.7,;9.82,-8.56,;10.17,-10.05,;8.84,-10.83,;7.68,-9.83,;6.18,-10.17,;8.29,-8.41,;7.51,-7.09,;5.97,-7.11,;5.23,-8.44,;3.69,-8.48,;2.89,-7.15,;3.65,-5.79,;5.19,-5.78,;13.51,-5.9,;14.86,-5.16,;13.47,-7.44,;9.63,-2.83,;8.56,-1.71,)|
Show InChI InChI=1S/C22H30N2O4/c1-15-7-9-16(10-8-15)13-18(22(27)28)23-21(26)19-11-12-20(25)24(19)14-17-5-3-2-4-6-17/h2-6,15-16,18-19H,7-14H2,1H3,(H,23,26)(H,27,28)/t15?,16?,18-,19-/m0/s1
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PubMed
n/an/a 4.25E+4n/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 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%