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PubMed code 11909715

Compile data set for download or QSAR
Found 73 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))		BDBM50111241
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-8-29(2)19-18(20(30)21(19)31)28-16(23(33)34)9-12-4-6-13(7-5-12)27-22(32)17-14(24)10-26-11-15(17)25/h4-7,10-11,16,28H,3,8-9H2,1-2H3,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111261
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-3-28(2)18-17(19(29)20(18)30)27-15(22(32)33)8-11-4-6-12(7-5-11)26-21(31)16-13(23)9-25-10-14(16)24/h4-7,9-10,15,27H,3,8H2,1-2H3,(H,26,31)(H,32,33)/t15-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111240
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCSCC2)c(=O)c1=O
Show InChI InChI=1S/C23H20Cl2N4O5S/c24-14-10-26-11-15(25)17(14)22(32)27-13-3-1-12(2-4-13)9-16(23(33)34)28-18-19(21(31)20(18)30)29-5-7-35-8-6-29/h1-4,10-11,16,28H,5-9H2,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111238
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCCCC2)c(=O)c1=O
Show InChI InChI=1S/C24H22Cl2N4O5/c25-15-11-27-12-16(26)18(15)23(33)28-14-6-4-13(5-7-14)10-17(24(34)35)29-19-20(22(32)21(19)31)30-8-2-1-3-9-30/h4-7,11-12,17,29H,1-3,8-10H2,(H,28,33)(H,34,35)/t17-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111253
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCNCC2)c(=O)c1=O
Show InChI InChI=1S/C23H21Cl2N5O5/c24-14-10-27-11-15(25)17(14)22(33)28-13-3-1-12(2-4-13)9-16(23(34)35)29-18-19(21(32)20(18)31)30-7-5-26-6-8-30/h1-4,10-11,16,26,29H,5-9H2,(H,28,33)(H,34,35)/t16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111230
PNG
((S)-2-(2-Butylamino-3,4-dioxo-cyclobut-1-enylamino...)
Show SMILES CCCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-2-3-8-27-18-19(21(31)20(18)30)29-16(23(33)34)9-12-4-6-13(7-5-12)28-22(32)17-14(24)10-26-11-15(17)25/h4-7,10-11,16,27,29H,2-3,8-9H2,1H3,(H,28,32)(H,33,34)/t16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111251
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-29(4-2)19-18(20(30)21(19)31)28-16(23(33)34)9-12-5-7-13(8-6-12)27-22(32)17-14(24)10-26-11-15(17)25/h5-8,10-11,16,28H,3-4,9H2,1-2H3,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111256
PNG
((S)-2-(2-sec-Butylamino-3,4-dioxo-cyclobut-1-enyla...)
Show SMILES CCC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-11(2)27-18-19(21(31)20(18)30)29-16(23(33)34)8-12-4-6-13(7-5-12)28-22(32)17-14(24)9-26-10-15(17)25/h4-7,9-11,16,27,29H,3,8H2,1-2H3,(H,28,32)(H,33,34)/t11?,16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111258
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C21H18Cl2N4O5/c1-27(2)17-16(18(28)19(17)29)26-14(21(31)32)7-10-3-5-11(6-4-10)25-20(30)15-12(22)8-24-9-13(15)23/h3-6,8-9,14,26H,7H2,1-2H3,(H,25,30)(H,31,32)/t14-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111248
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN1CCN(CC1)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C25H25Cl2N5O5/c1-2-31-7-9-32(10-8-31)21-20(22(33)23(21)34)30-18(25(36)37)11-14-3-5-15(6-4-14)29-24(35)19-16(26)12-28-13-17(19)27/h3-6,12-13,18,30H,2,7-11H2,1H3,(H,29,35)(H,36,37)/t18-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111229
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CC(C)CNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-11(2)8-27-18-19(21(31)20(18)30)29-16(23(33)34)7-12-3-5-13(6-4-12)28-22(32)17-14(24)9-26-10-15(17)25/h3-6,9-11,16,27,29H,7-8H2,1-2H3,(H,28,32)(H,33,34)/t16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111259
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCOCC2)c(=O)c1=O
Show InChI InChI=1S/C23H20Cl2N4O6/c24-14-10-26-11-15(25)17(14)22(32)27-13-3-1-12(2-4-13)9-16(23(33)34)28-18-19(21(31)20(18)30)29-5-7-35-8-6-29/h1-4,10-11,16,28H,5-9H2,(H,27,32)(H,33,34)/t16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111244
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H24Cl2N4O5/c1-3-4-12(2)28-19-20(22(32)21(19)31)30-17(24(34)35)9-13-5-7-14(8-6-13)29-23(33)18-15(25)10-27-11-16(18)26/h5-8,10-12,17,28,30H,3-4,9H2,1-2H3,(H,29,33)(H,34,35)/t12?,17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111260
PNG
((S)-2-(2-Diethylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(cc2)-c2c(OC)cccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C25H28N2O6/c1-5-27(6-2)22-21(23(28)24(22)29)26-17(25(30)31)14-15-10-12-16(13-11-15)20-18(32-3)8-7-9-19(20)33-4/h7-13,17,26H,5-6,14H2,1-4H3,(H,30,31)/t17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111249
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C21H18Cl2N4O5/c1-2-25-16-17(19(29)18(16)28)27-14(21(31)32)7-10-3-5-11(6-4-10)26-20(30)15-12(22)8-24-9-13(15)23/h3-6,8-9,14,25,27H,2,7H2,1H3,(H,26,30)(H,31,32)/t14-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111225
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C20H16Cl2N4O5/c1-23-15-16(18(28)17(15)27)26-13(20(30)31)6-9-2-4-10(5-3-9)25-19(29)14-11(21)7-24-8-12(14)22/h2-5,7-8,13,23,26H,6H2,1H3,(H,25,29)(H,30,31)/t13-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111232
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H24Cl2N4O5/c1-2-3-4-9-28-19-20(22(32)21(19)31)30-17(24(34)35)10-13-5-7-14(8-6-13)29-23(33)18-15(25)11-27-12-16(18)26/h5-8,11-12,17,28,30H,2-4,9-10H2,1H3,(H,29,33)(H,34,35)/t17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111252
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NCCCC(F)(F)F)c(=O)c1=O
Show InChI InChI=1S/C23H19Cl2F3N4O5/c24-13-9-29-10-14(25)16(13)21(35)31-12-4-2-11(3-5-12)8-15(22(36)37)32-18-17(19(33)20(18)34)30-7-1-6-23(26,27)28/h2-5,9-10,15,30,32H,1,6-8H2,(H,31,35)(H,36,37)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111250
PNG
(2-(2-Allylamino-3,4-dioxo-cyclobut-1-enylamino)-3-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NCC=C)c(=O)c1=O
Show InChI InChI=1S/C22H18Cl2N4O5/c1-2-7-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-3-5-12(6-4-11)27-21(31)16-13(23)9-25-10-14(16)24/h2-6,9-10,15,26,28H,1,7-8H2,(H,27,31)(H,32,33)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111236
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-10(2)26-17-18(20(30)19(17)29)28-15(22(32)33)7-11-3-5-12(6-4-11)27-21(31)16-13(23)8-25-9-14(16)24/h3-6,8-10,15,26,28H,7H2,1-2H3,(H,27,31)(H,32,33)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111242
PNG
((S)-2-(2-Diethylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(cc2)-c2ccccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H26N2O5/c1-4-26(5-2)21-20(22(27)23(21)28)25-18(24(29)30)14-15-10-12-16(13-11-15)17-8-6-7-9-19(17)31-3/h6-13,18,25H,4-5,14H2,1-3H3,(H,29,30)/t18-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111226
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES COCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O6/c1-34-7-6-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-2-4-12(5-3-11)27-21(31)16-13(23)9-25-10-14(16)24/h2-5,9-10,15,26,28H,6-8H2,1H3,(H,27,31)(H,32,33)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111254
PNG
((S)-2-(2-Cyclopropylamino-3,4-dioxo-cyclobut-1-eny...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NC2CC2)c(=O)c1=O
Show InChI InChI=1S/C22H18Cl2N4O5/c23-13-8-25-9-14(24)16(13)21(31)27-12-3-1-10(2-4-12)7-15(22(32)33)28-18-17(19(29)20(18)30)26-11-5-6-11/h1-4,8-9,11,15,26,28H,5-7H2,(H,27,31)(H,32,33)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111243
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-2-7-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-3-5-12(6-4-11)27-21(31)16-13(23)9-25-10-14(16)24/h3-6,9-10,15,26,28H,2,7-8H2,1H3,(H,27,31)(H,32,33)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111228
PNG
((S)-2-(2-Diethylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C21H22N4O5/c1-3-25(4-2)17-16(18(26)19(17)27)24-15(20(28)29)12-13-6-8-14(9-7-13)30-21-22-10-5-11-23-21/h5-11,15,24H,3-4,12H2,1-2H3,(H,28,29)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111246
PNG
((S)-2-(2-Dibutylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCCCN(CCCC)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C27H30Cl2N4O5/c1-3-5-11-33(12-6-4-2)23-22(24(34)25(23)35)32-20(27(37)38)13-16-7-9-17(10-8-16)31-26(36)21-18(28)14-30-15-19(21)29/h7-10,14-15,20,32H,3-6,11-13H2,1-2H3,(H,31,36)(H,37,38)/t20-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111227
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(3,4-dioxo...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(cc2)-c2c(OC)cccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H26N2O6/c1-4-12-25-20-21(23(28)22(20)27)26-16(24(29)30)13-14-8-10-15(11-9-14)19-17(31-2)6-5-7-18(19)32-3/h5-11,16,25-26H,4,12-13H2,1-3H3,(H,29,30)/t16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111231
PNG
((S)-2-(2-Cyclobutylamino-3,4-dioxo-cyclobut-1-enyl...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NC2CCC2)c(=O)c1=O
Show InChI InChI=1S/C23H20Cl2N4O5/c24-14-9-26-10-15(25)17(14)22(32)28-13-6-4-11(5-7-13)8-16(23(33)34)29-19-18(20(30)21(19)31)27-12-2-1-3-12/h4-7,9-10,12,16,27,29H,1-3,8H2,(H,28,32)(H,33,34)/t16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111240
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCSCC2)c(=O)c1=O
Show InChI InChI=1S/C23H20Cl2N4O5S/c24-14-10-26-11-15(25)17(14)22(32)27-13-3-1-12(2-4-13)9-16(23(33)34)28-18-19(21(31)20(18)30)29-5-7-35-8-6-29/h1-4,10-11,16,28H,5-9H2,(H,27,32)(H,33,34)/t16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111247
PNG
((S)-2-(2-tert-Butylamino-3,4-dioxo-cyclobut-1-enyl...)
Show SMILES CC(C)(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-23(2,3)29-18-17(19(30)20(18)31)28-15(22(33)34)8-11-4-6-12(7-5-11)27-21(32)16-13(24)9-26-10-14(16)25/h4-7,9-10,15,28-29H,8H2,1-3H3,(H,27,32)(H,33,34)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111251
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-29(4-2)19-18(20(30)21(19)31)28-16(23(33)34)9-12-5-7-13(8-6-12)27-22(32)17-14(24)10-26-11-15(17)25/h5-8,10-11,16,28H,3-4,9H2,1-2H3,(H,27,32)(H,33,34)/t16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111257
PNG
((S)-2-(2-Benzylamino-3,4-dioxo-cyclobut-1-enylamin...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NCc2ccccc2)c(=O)c1=O
Show InChI InChI=1S/C26H20Cl2N4O5/c27-17-12-29-13-18(28)20(17)25(35)31-16-8-6-14(7-9-16)10-19(26(36)37)32-22-21(23(33)24(22)34)30-11-15-4-2-1-3-5-15/h1-9,12-13,19,30,32H,10-11H2,(H,31,35)(H,36,37)/t19-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111246
PNG
((S)-2-(2-Dibutylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCCCN(CCCC)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C27H30Cl2N4O5/c1-3-5-11-33(12-6-4-2)23-22(24(34)25(23)35)32-20(27(37)38)13-16-7-9-17(10-8-16)31-26(36)21-18(28)14-30-15-19(21)29/h7-10,14-15,20,32H,3-6,11-13H2,1-2H3,(H,31,36)(H,37,38)/t20-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111245
PNG
((S)-2-(3,4-Dioxo-2-propylamino-cyclobut-1-enylamin...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(cc2)-c2ccccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H24N2O5/c1-3-12-24-19-20(22(27)21(19)26)25-17(23(28)29)13-14-8-10-15(11-9-14)16-6-4-5-7-18(16)30-2/h4-11,17,24-25H,3,12-13H2,1-2H3,(H,28,29)/t17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111255
PNG
((S)-2-(3,4-Dioxo-2-propylamino-cyclobut-1-enylamin...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C20H20N4O5/c1-2-8-21-15-16(18(26)17(15)25)24-14(19(27)28)11-12-4-6-13(7-5-12)29-20-22-9-3-10-23-20/h3-7,9-10,14,21,24H,2,8,11H2,1H3,(H,27,28)/t14-/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111238
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCCCC2)c(=O)c1=O
Show InChI InChI=1S/C24H22Cl2N4O5/c25-15-11-27-12-16(26)18(15)23(33)28-14-6-4-13(5-7-14)10-17(24(34)35)29-19-20(22(32)21(19)31)30-8-2-1-3-9-30/h4-7,11-12,17,29H,1-3,8-10H2,(H,28,33)(H,34,35)/t17-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111233
PNG
((S)-2-(2-Cyclopentylamino-3,4-dioxo-cyclobut-1-eny...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NC2CCCC2)c(=O)c1=O
Show InChI InChI=1S/C24H22Cl2N4O5/c25-15-10-27-11-16(26)18(15)23(33)29-14-7-5-12(6-8-14)9-17(24(34)35)30-20-19(21(31)22(20)32)28-13-3-1-2-4-13/h5-8,10-11,13,17,28,30H,1-4,9H2,(H,29,33)(H,34,35)/t17-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111259
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCOCC2)c(=O)c1=O
Show InChI InChI=1S/C23H20Cl2N4O6/c24-14-10-26-11-15(25)17(14)22(32)27-13-3-1-12(2-4-13)9-16(23(33)34)28-18-19(21(31)20(18)30)29-5-7-35-8-6-29/h1-4,10-11,16,28H,5-9H2,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111241
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-8-29(2)19-18(20(30)21(19)31)28-16(23(33)34)9-12-4-6-13(7-5-12)27-22(32)17-14(24)10-26-11-15(17)25/h4-7,10-11,16,28H,3,8-9H2,1-2H3,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111239
PNG
((S)-3-[4-(2,6-Dichloro-benzyloxy)-phenyl]-2-(2-die...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H24Cl2N2O5/c1-3-28(4-2)21-20(22(29)23(21)30)27-19(24(31)32)12-14-8-10-15(11-9-14)33-13-16-17(25)6-5-7-18(16)26/h5-11,19,27H,3-4,12-13H2,1-2H3,(H,31,32)/t19-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111253
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCNCC2)c(=O)c1=O
Show InChI InChI=1S/C23H21Cl2N5O5/c24-14-10-27-11-15(25)17(14)22(33)28-13-3-1-12(2-4-13)9-16(23(34)35)29-18-19(21(32)20(18)31)30-7-5-26-6-8-30/h1-4,10-11,16,26,29H,5-9H2,(H,28,33)(H,34,35)/t16-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111237
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(Nc2ccccc2)c(=O)c1=O
Show InChI InChI=1S/C25H18Cl2N4O5/c26-16-11-28-12-17(27)19(16)24(34)30-15-8-6-13(7-9-15)10-18(25(35)36)31-21-20(22(32)23(21)33)29-14-4-2-1-3-5-14/h1-9,11-12,18,29,31H,10H2,(H,30,34)(H,35,36)/t18-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111244
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H24Cl2N4O5/c1-3-4-12(2)28-19-20(22(32)21(19)31)30-17(24(34)35)9-13-5-7-14(8-6-13)29-23(33)18-15(25)10-27-11-16(18)26/h5-8,10-12,17,28,30H,3-4,9H2,1-2H3,(H,29,33)(H,34,35)/t12?,17-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111248
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN1CCN(CC1)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C25H25Cl2N5O5/c1-2-31-7-9-32(10-8-31)21-20(22(33)23(21)34)30-18(25(36)37)11-14-3-5-15(6-4-14)29-24(35)19-16(26)12-28-13-17(19)27/h3-6,12-13,18,30H,2,7-11H2,1H3,(H,29,35)(H,36,37)/t18-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111235
PNG
((S)-3-[4-(2,6-Dichloro-benzyloxy)-phenyl]-2-(3,4-d...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N2O5/c1-2-10-26-19-20(22(29)21(19)28)27-18(23(30)31)11-13-6-8-14(9-7-13)32-12-15-16(24)4-3-5-17(15)25/h3-9,18,26-27H,2,10-12H2,1H3,(H,30,31)/t18-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen-4 (VLA-4)/vascular cell adhesion molecule-1(VCAM -1) interaction

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111226
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES COCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O6/c1-34-7-6-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-2-4-12(5-3-11)27-21(31)16-13(23)9-25-10-14(16)24/h2-5,9-10,15,26,28H,6-8H2,1H3,(H,27,31)(H,32,33)/t15-/m0/s1
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n/an/a 75n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111229
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CC(C)CNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-11(2)8-27-18-19(21(31)20(18)30)29-16(23(33)34)7-12-3-5-13(6-4-12)28-22(32)17-14(24)9-26-10-15(17)25/h3-6,9-11,16,27,29H,7-8H2,1-2H3,(H,28,32)(H,33,34)/t16-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111234
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NCCC(F)(F)F)c(=O)c1=O
Show InChI InChI=1S/C22H17Cl2F3N4O5/c23-12-8-28-9-13(24)15(12)20(34)30-11-3-1-10(2-4-11)7-14(21(35)36)31-17-16(18(32)19(17)33)29-6-5-22(25,26)27/h1-4,8-9,14,29,31H,5-7H2,(H,30,34)(H,35,36)/t14-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111236
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-10(2)26-17-18(20(30)19(17)29)28-15(22(32)33)7-11-3-5-12(6-4-11)27-21(31)16-13(23)8-25-9-14(16)24/h3-6,8-10,15,26,28H,7H2,1-2H3,(H,27,31)(H,32,33)/t15-/m0/s1
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n/an/a 95n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111261
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-3-28(2)18-17(19(29)20(18)30)27-15(22(32)33)8-11-4-6-12(7-5-11)26-21(31)16-13(23)9-25-10-14(16)24/h4-7,9-10,15,27H,3,8H2,1-2H3,(H,26,31)(H,32,33)/t15-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111243
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-2-7-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-3-5-12(6-4-11)27-21(31)16-13(23)9-25-10-14(16)24/h3-6,9-10,15,26,28H,2,7-8H2,1H3,(H,27,31)(H,32,33)/t15-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111250
PNG
(2-(2-Allylamino-3,4-dioxo-cyclobut-1-enylamino)-3-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NCC=C)c(=O)c1=O
Show InChI InChI=1S/C22H18Cl2N4O5/c1-2-7-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-3-5-12(6-4-11)27-21(31)16-13(23)9-25-10-14(16)24/h2-6,9-10,15,26,28H,1,7-8H2,(H,27,31)(H,32,33)/t15-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111230
PNG
((S)-2-(2-Butylamino-3,4-dioxo-cyclobut-1-enylamino...)
Show SMILES CCCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-2-3-8-27-18-19(21(31)20(18)30)29-16(23(33)34)9-12-4-6-13(7-5-12)28-22(32)17-14(24)10-26-11-15(17)25/h4-7,10-11,16,27,29H,2-3,8-9H2,1H3,(H,28,32)(H,33,34)/t16-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111231
PNG
((S)-2-(2-Cyclobutylamino-3,4-dioxo-cyclobut-1-enyl...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NC2CCC2)c(=O)c1=O
Show InChI InChI=1S/C23H20Cl2N4O5/c24-14-9-26-10-15(25)17(14)22(32)28-13-6-4-11(5-7-13)8-16(23(33)34)29-19-18(20(30)21(19)31)27-12-2-1-3-12/h4-7,9-10,12,16,27,29H,1-3,8H2,(H,28,32)(H,33,34)/t16-/m0/s1
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n/an/a 155n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111256
PNG
((S)-2-(2-sec-Butylamino-3,4-dioxo-cyclobut-1-enyla...)
Show SMILES CCC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-11(2)27-18-19(21(31)20(18)30)29-16(23(33)34)8-12-4-6-13(7-5-12)28-22(32)17-14(24)9-26-10-15(17)25/h4-7,9-11,16,27,29H,3,8H2,1-2H3,(H,28,32)(H,33,34)/t11?,16-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111260
PNG
((S)-2-(2-Diethylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(cc2)-c2c(OC)cccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C25H28N2O6/c1-5-27(6-2)22-21(23(28)24(22)29)26-17(25(30)31)14-15-10-12-16(13-11-15)20-18(32-3)8-7-9-19(20)33-4/h7-13,17,26H,5-6,14H2,1-4H3,(H,30,31)/t17-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111232
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H24Cl2N4O5/c1-2-3-4-9-28-19-20(22(32)21(19)31)30-17(24(34)35)10-13-5-7-14(8-6-13)29-23(33)18-15(25)11-27-12-16(18)26/h5-8,11-12,17,28,30H,2-4,9-10H2,1H3,(H,29,33)(H,34,35)/t17-/m0/s1
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n/an/a 225n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111254
PNG
((S)-2-(2-Cyclopropylamino-3,4-dioxo-cyclobut-1-eny...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NC2CC2)c(=O)c1=O
Show InChI InChI=1S/C22H18Cl2N4O5/c23-13-8-25-9-14(24)16(13)21(31)27-12-3-1-10(2-4-12)7-15(22(32)33)28-18-17(19(29)20(18)30)26-11-5-6-11/h1-4,8-9,11,15,26,28H,5-7H2,(H,27,31)(H,32,33)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111233
PNG
((S)-2-(2-Cyclopentylamino-3,4-dioxo-cyclobut-1-eny...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NC2CCCC2)c(=O)c1=O
Show InChI InChI=1S/C24H22Cl2N4O5/c25-15-10-27-11-16(26)18(15)23(33)29-14-7-5-12(6-8-14)9-17(24(34)35)30-20-19(21(31)22(20)32)28-13-3-1-2-4-13/h5-8,10-11,13,17,28,30H,1-4,9H2,(H,29,33)(H,34,35)/t17-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111257
PNG
((S)-2-(2-Benzylamino-3,4-dioxo-cyclobut-1-enylamin...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NCc2ccccc2)c(=O)c1=O
Show InChI InChI=1S/C26H20Cl2N4O5/c27-17-12-29-13-18(28)20(17)25(35)31-16-8-6-14(7-9-16)10-19(26(36)37)32-22-21(23(33)24(22)34)30-11-15-4-2-1-3-5-15/h1-9,12-13,19,30,32H,10-11H2,(H,31,35)(H,36,37)/t19-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111252
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NCCCC(F)(F)F)c(=O)c1=O
Show InChI InChI=1S/C23H19Cl2F3N4O5/c24-13-9-29-10-14(25)16(13)21(35)31-12-4-2-11(3-5-12)8-15(22(36)37)32-18-17(19(33)20(18)34)30-7-1-6-23(26,27)28/h2-5,9-10,15,30,32H,1,6-8H2,(H,31,35)(H,36,37)/t15-/m0/s1
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n/an/a 370n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111249
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C21H18Cl2N4O5/c1-2-25-16-17(19(29)18(16)28)27-14(21(31)32)7-10-3-5-11(6-4-10)26-20(30)15-12(22)8-24-9-13(15)23/h3-6,8-9,14,25,27H,2,7H2,1H3,(H,26,30)(H,31,32)/t14-/m0/s1
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n/an/a 425n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111258
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C21H18Cl2N4O5/c1-27(2)17-16(18(28)19(17)29)26-14(21(31)32)7-10-3-5-11(6-4-10)25-20(30)15-12(22)8-24-9-13(15)23/h3-6,8-9,14,26H,7H2,1-2H3,(H,25,30)(H,31,32)/t14-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111247
PNG
((S)-2-(2-tert-Butylamino-3,4-dioxo-cyclobut-1-enyl...)
Show SMILES CC(C)(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-23(2,3)29-18-17(19(30)20(18)31)28-15(22(33)34)8-11-4-6-12(7-5-11)27-21(32)16-13(24)9-26-10-14(16)25/h4-7,9-10,15,28-29H,8H2,1-3H3,(H,27,32)(H,33,34)/t15-/m0/s1
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n/an/a 690n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111227
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(3,4-dioxo...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(cc2)-c2c(OC)cccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H26N2O6/c1-4-12-25-20-21(23(28)22(20)27)26-16(24(29)30)13-14-8-10-15(11-9-14)19-17(31-2)6-5-7-18(19)32-3/h5-11,16,25-26H,4,12-13H2,1-3H3,(H,29,30)/t16-/m0/s1
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n/an/a 710n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111237
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(Nc2ccccc2)c(=O)c1=O
Show InChI InChI=1S/C25H18Cl2N4O5/c26-16-11-28-12-17(27)19(16)24(34)30-15-8-6-13(7-9-15)10-18(25(35)36)31-21-20(22(32)23(21)33)29-14-4-2-1-3-5-14/h1-9,11-12,18,29,31H,10H2,(H,30,34)(H,35,36)/t18-/m0/s1
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n/an/a 845n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111225
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C20H16Cl2N4O5/c1-23-15-16(18(28)17(15)27)26-13(20(30)31)6-9-2-4-10(5-3-9)25-19(29)14-11(21)7-24-8-12(14)22/h2-5,7-8,13,23,26H,6H2,1H3,(H,25,29)(H,30,31)/t13-/m0/s1
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n/an/a 990n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111242
PNG
((S)-2-(2-Diethylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(cc2)-c2ccccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H26N2O5/c1-4-26(5-2)21-20(22(27)23(21)28)25-18(24(29)30)14-15-10-12-16(13-11-15)17-8-6-7-9-19(17)31-3/h6-13,18,25H,4-5,14H2,1-3H3,(H,29,30)/t18-/m0/s1
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n/an/a 1.16E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111228
PNG
((S)-2-(2-Diethylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C21H22N4O5/c1-3-25(4-2)17-16(18(26)19(17)27)24-15(20(28)29)12-13-6-8-14(9-7-13)30-21-22-10-5-11-23-21/h5-11,15,24H,3-4,12H2,1-2H3,(H,28,29)/t15-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111255
PNG
((S)-2-(3,4-Dioxo-2-propylamino-cyclobut-1-enylamin...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C20H20N4O5/c1-2-8-21-15-16(18(26)17(15)25)24-14(19(27)28)11-12-4-6-13(7-5-12)29-20-22-9-3-10-23-20/h3-7,9-10,14,21,24H,2,8,11H2,1H3,(H,27,28)/t14-/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111245
PNG
((S)-2-(3,4-Dioxo-2-propylamino-cyclobut-1-enylamin...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(cc2)-c2ccccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H24N2O5/c1-3-12-24-19-20(22(27)21(19)26)25-17(23(28)29)13-14-8-10-15(11-9-14)16-6-4-5-7-18(16)30-2/h4-11,17,24-25H,3,12-13H2,1-2H3,(H,28,29)/t17-/m0/s1
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PubMed
n/an/a 1.08E+4n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111239
PNG
((S)-3-[4-(2,6-Dichloro-benzyloxy)-phenyl]-2-(2-die...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H24Cl2N2O5/c1-3-28(4-2)21-20(22(29)23(21)30)27-19(24(31)32)12-14-8-10-15(11-9-14)33-13-16-17(25)6-5-7-18(16)26/h5-11,19,27H,3-4,12-13H2,1-2H3,(H,31,32)/t19-/m0/s1
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n/an/a 1.24E+4n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50111235
PNG
((S)-3-[4-(2,6-Dichloro-benzyloxy)-phenyl]-2-(3,4-d...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N2O5/c1-2-10-26-19-20(22(29)21(19)28)27-18(23(30)31)11-13-6-8-14(9-7-13)32-12-15-16(24)4-3-5-17(15)25/h3-9,18,26-27H,2,10-12H2,1H3,(H,30,31)/t18-/m0/s1
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n/an/a 1.83E+4n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of Jurkat cell VLA-4 adhesion to VCAM-1

Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%