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Compile Data Set for Download or QSAR

Found 117 hits from Celltech R&D Ltd   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50421639
PNG
(CHEMBL2110195)
Show SMILES CC(C)(C)C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H20Cl2N2O4/c1-21(2,3)20(29)25-16(19(27)28)11-12-7-9-13(10-8-12)24-18(26)17-14(22)5-4-6-15(17)23/h4-11H,1-3H3,(H,24,26)(H,25,29)(H,27,28)/b16-11-
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n/an/a 0.0500n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 to VCAM-1 binding


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114291
PNG
((S)-2-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-3...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1c(Cl)cncc1Cl
Show InChI InChI=1S/C21H14Cl4N4O4/c22-12-6-26-7-13(23)17(12)19(30)28-11-3-1-10(2-4-11)5-16(21(32)33)29-20(31)18-14(24)8-27-9-15(18)25/h1-4,6-9,16H,5H2,(H,28,30)(H,29,31)(H,32,33)/t16-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114276
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H20Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-5,7-8,16-17H,6,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114276
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H20Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-5,7-8,16-17H,6,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114291
PNG
((S)-2-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-3...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1c(Cl)cncc1Cl
Show InChI InChI=1S/C21H14Cl4N4O4/c22-12-6-26-7-13(23)17(12)19(30)28-11-3-1-10(2-4-11)5-16(21(32)33)29-20(31)18-14(24)8-27-9-15(18)25/h1-4,6-9,16H,5H2,(H,28,30)(H,29,31)(H,32,33)/t16-/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 VLA-4 from HL60 lysate in a protein-based ligand binding assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114316
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCS(=O)(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncn1
Show InChI InChI=1S/C22H21Cl2N5O5S/c1-2-7-35(33,34)19-9-18(26-12-27-19)29-17(22(31)32)8-13-3-5-14(6-4-13)28-21(30)20-15(23)10-25-11-16(20)24/h3-6,9-12,17H,2,7-8H2,1H3,(H,28,30)(H,31,32)(H,26,27,29)/t17-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114300
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES CCCS(=O)(=O)c1ccnc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c1
Show InChI InChI=1S/C23H22Cl2N4O5S/c1-2-9-35(33,34)16-7-8-27-20(11-16)29-19(23(31)32)10-14-3-5-15(6-4-14)28-22(30)21-17(24)12-26-13-18(21)25/h3-8,11-13,19H,2,9-10H2,1H3,(H,27,29)(H,28,30)(H,31,32)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124117
PNG
((Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H18Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-8,17H,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b16-6-/t17-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 to VCAM-1 binding


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114296
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCS(=O)(=O)c1nc(C)cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)n1
Show InChI InChI=1S/C23H23Cl2N5O5S/c1-3-8-36(34,35)23-27-13(2)9-19(30-23)29-18(22(32)33)10-14-4-6-15(7-5-14)28-21(31)20-16(24)11-26-12-17(20)25/h4-7,9,11-12,18H,3,8,10H2,1-2H3,(H,28,31)(H,32,33)(H,27,29,30)/t18-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124112
PNG
((E)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2,...)
Show SMILES CC(C)(C)C(=O)N\C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H20Cl2N2O4/c1-21(2,3)20(29)25-16(19(27)28)11-12-7-9-13(10-8-12)24-18(26)17-14(22)5-4-6-15(17)23/h4-11H,1-3H3,(H,24,26)(H,25,29)(H,27,28)/b16-11+
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n/an/a 2.70n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50421639
PNG
(CHEMBL2110195)
Show SMILES CC(C)(C)C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H20Cl2N2O4/c1-21(2,3)20(29)25-16(19(27)28)11-12-7-9-13(10-8-12)24-18(26)17-14(22)5-4-6-15(17)23/h4-11H,1-3H3,(H,24,26)(H,25,29)(H,27,28)/b16-11-
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n/an/a 3.70n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114301
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCS(=O)(=O)c1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc(OC)n1
Show InChI InChI=1S/C23H23Cl2N5O6S/c1-3-8-37(34,35)23-29-18(10-19(30-23)36-2)28-17(22(32)33)9-13-4-6-14(7-5-13)27-21(31)20-15(24)11-26-12-16(20)25/h4-7,10-12,17H,3,8-9H2,1-2H3,(H,27,31)(H,32,33)(H,28,29,30)/t17-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114298
PNG
(2-[5-Chloro-4-(propane-1-sulfonyl)-pyridin-2-ylami...)
Show SMILES CCCS(=O)(=O)c1cc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncc1Cl
Show InChI InChI=1S/C23H21Cl3N4O5S/c1-2-7-36(34,35)19-9-20(28-12-15(19)24)30-18(23(32)33)8-13-3-5-14(6-4-13)29-22(31)21-16(25)10-27-11-17(21)26/h3-6,9-12,18H,2,7-8H2,1H3,(H,28,30)(H,29,31)(H,32,33)
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n/an/a 4n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114310
PNG
(6-((S)-1-Carboxy-2-{4-[(3,5-dichloro-pyridine-4-ca...)
Show SMILES CCCS(=O)(=O)c1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc(n1)C(O)=O
Show InChI InChI=1S/C23H21Cl2N5O7S/c1-2-7-38(36,37)23-29-17(22(34)35)9-18(30-23)28-16(21(32)33)8-12-3-5-13(6-4-12)27-20(31)19-14(24)10-26-11-15(19)25/h3-6,9-11,16H,2,7-8H2,1H3,(H,27,31)(H,32,33)(H,34,35)(H,28,29,30)/t16-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124114
PNG
((Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H19Cl2N3O5S/c1-12(28)27-11-33-10-18(27)20(29)26-17(22(31)32)9-13-5-7-14(8-6-13)25-21(30)19-15(23)3-2-4-16(19)24/h2-9,18H,10-11H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b17-9-/t18-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 to VCAM-1 binding


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114305
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCS(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncn1
Show InChI InChI=1S/C22H21Cl2N5O4S/c1-2-7-34(33)19-9-18(26-12-27-19)29-17(22(31)32)8-13-3-5-14(6-4-13)28-21(30)20-15(23)10-25-11-16(20)24/h3-6,9-12,17H,2,7-8H2,1H3,(H,28,30)(H,31,32)(H,26,27,29)/t17-,34?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114292
PNG
(1-[4-((S)-1-Carboxy-2-{4-[(3,5-dichloro-pyridine-4...)
Show SMILES COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)nc(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C25H25Cl2N7O6/c1-40-25-32-23(31-24(33-25)34-8-6-14(7-9-34)21(36)37)30-18(22(38)39)10-13-2-4-15(5-3-13)29-20(35)19-16(26)11-28-12-17(19)27/h2-5,11-12,14,18H,6-10H2,1H3,(H,29,35)(H,36,37)(H,38,39)(H,30,31,32,33)/t18-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114295
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CS(=O)(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncn1
Show InChI InChI=1S/C20H17Cl2N5O5S/c1-33(31,32)17-7-16(24-10-25-17)27-15(20(29)30)6-11-2-4-12(5-3-11)26-19(28)18-13(21)8-23-9-14(18)22/h2-5,7-10,15H,6H2,1H3,(H,26,28)(H,29,30)(H,24,25,27)/t15-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114277
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES COc1nc(NCCO)nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)n1
Show InChI InChI=1S/C21H21Cl2N7O5/c1-35-21-29-19(25-6-7-31)28-20(30-21)27-15(18(33)34)8-11-2-4-12(5-3-11)26-17(32)16-13(22)9-24-10-14(16)23/h2-5,9-10,15,31H,6-8H2,1H3,(H,26,32)(H,33,34)(H2,25,27,28,29,30)/t15-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114299
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES COc1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)nc(n1)S(C)(=O)=O
Show InChI InChI=1S/C21H19Cl2N5O6S/c1-34-17-8-16(27-21(28-17)35(2,32)33)26-15(20(30)31)7-11-3-5-12(6-4-11)25-19(29)18-13(22)9-24-10-14(18)23/h3-6,8-10,15H,7H2,1-2H3,(H,25,29)(H,30,31)(H,26,27,28)/t15-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114297
PNG
(2-[5-Chloro-4-(propane-1-sulfinyl)-pyridin-2-ylami...)
Show SMILES CCCS(=O)c1cc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncc1Cl
Show InChI InChI=1S/C23H21Cl3N4O4S/c1-2-7-35(34)19-9-20(28-12-15(19)24)30-18(23(32)33)8-13-3-5-14(6-4-13)29-22(31)21-16(25)10-27-11-17(21)26/h3-6,9-12,18H,2,7-8H2,1H3,(H,28,30)(H,29,31)(H,32,33)
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n/an/a 7n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114280
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)nc(OC)n1
Show InChI InChI=1S/C20H18Cl2N6O5/c1-32-19-26-18(27-20(28-19)33-2)25-14(17(30)31)7-10-3-5-11(6-4-10)24-16(29)15-12(21)8-23-9-13(15)22/h3-6,8-9,14H,7H2,1-2H3,(H,24,29)(H,30,31)(H,25,26,27,28)/t14-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114315
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cc(ncn1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C26H21Cl2N5O5S/c27-19-12-29-13-20(28)24(19)25(34)32-18-8-6-16(7-9-18)10-21(26(35)36)33-22-11-23(31-15-30-22)39(37,38)14-17-4-2-1-3-5-17/h1-9,11-13,15,21H,10,14H2,(H,32,34)(H,35,36)(H,30,31,33)/t21-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114311
PNG
(6-(1-Carboxy-2-{4-[(3,5-dichloro-pyridine-4-carbon...)
Show SMILES CCCS(=O)(=O)c1cc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncc1C(O)=O
Show InChI InChI=1S/C24H22Cl2N4O7S/c1-2-7-38(36,37)19-9-20(28-10-15(19)23(32)33)30-18(24(34)35)8-13-3-5-14(6-4-13)29-22(31)21-16(25)11-27-12-17(21)26/h3-6,9-12,18H,2,7-8H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)
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n/an/a 10n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124107
PNG
((Z)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-{4-...)
Show SMILES OC(=O)C(\NC(=O)c1cccnc1Cl)=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
Show InChI InChI=1S/C21H13Cl3N4O4/c22-14-9-25-10-15(23)17(14)20(30)27-12-5-3-11(4-6-12)8-16(21(31)32)28-19(29)13-2-1-7-26-18(13)24/h1-10H,(H,27,30)(H,28,29)(H,31,32)/b16-8-
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n/an/a 14n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114289
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)nc(n1)N1CCOCC1
Show InChI InChI=1S/C23H23Cl2N7O5/c1-36-23-30-21(29-22(31-23)32-6-8-37-9-7-32)28-17(20(34)35)10-13-2-4-14(5-3-13)27-19(33)18-15(24)11-26-12-16(18)25/h2-5,11-12,17H,6-10H2,1H3,(H,27,33)(H,34,35)(H,28,29,30,31)/t17-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114307
PNG
(6-((S)-1-Carboxy-2-{4-[(3,5-dichloro-pyridine-4-ca...)
Show SMILES CCCCCCS(=O)(=O)c1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc(n1)C(O)=O
Show InChI InChI=1S/C26H27Cl2N5O7S/c1-2-3-4-5-10-41(39,40)26-32-20(25(37)38)12-21(33-26)31-19(24(35)36)11-15-6-8-16(9-7-15)30-23(34)22-17(27)13-29-14-18(22)28/h6-9,12-14,19H,2-5,10-11H2,1H3,(H,30,34)(H,35,36)(H,37,38)(H,31,32,33)/t19-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114288
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)nc(n1)N(C)C
Show InChI InChI=1S/C21H21Cl2N7O4/c1-30(2)20-27-19(28-21(29-20)34-3)26-15(18(32)33)8-11-4-6-12(7-5-11)25-17(31)16-13(22)9-24-10-14(16)23/h4-7,9-10,15H,8H2,1-3H3,(H,25,31)(H,32,33)(H,26,27,28,29)/t15-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114308
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cc(Oc2ccccc2)ncn1
Show InChI InChI=1S/C25H19Cl2N5O4/c26-18-12-28-13-19(27)23(18)24(33)31-16-8-6-15(7-9-16)10-20(25(34)35)32-21-11-22(30-14-29-21)36-17-4-2-1-3-5-17/h1-9,11-14,20H,10H2,(H,31,33)(H,34,35)(H,29,30,32)/t20-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114284
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCNc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)nc(OC)n1
Show InChI InChI=1S/C22H23Cl2N7O4/c1-3-8-26-20-29-21(31-22(30-20)35-2)28-16(19(33)34)9-12-4-6-13(7-5-12)27-18(32)17-14(23)10-25-11-15(17)24/h4-7,10-11,16H,3,8-9H2,1-2H3,(H,27,32)(H,33,34)(H2,26,28,29,30,31)/t16-/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 VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124117
PNG
((Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H18Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-8,17H,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b16-6-/t17-/m1/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 VLA-4 to VCAM-1 binding


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114278
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)nc(n1)N1CCNCC1
Show InChI InChI=1S/C23H24Cl2N8O4/c1-37-23-31-21(30-22(32-23)33-8-6-26-7-9-33)29-17(20(35)36)10-13-2-4-14(5-3-13)28-19(34)18-15(24)11-27-12-16(18)25/h2-5,11-12,17,26H,6-10H2,1H3,(H,28,34)(H,35,36)(H,29,30,31,32)/t17-/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 VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114294
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(4,...)
Show SMILES COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)nc(OC)n1
Show InChI InChI=1S/C21H19Cl2N5O5/c1-32-20-26-19(27-21(28-20)33-2)25-15(18(30)31)10-11-6-8-12(9-7-11)24-17(29)16-13(22)4-3-5-14(16)23/h3-9,15H,10H2,1-2H3,(H,24,29)(H,30,31)(H,25,26,27,28)/t15-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114283
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)nc(Oc2ccccc2)n1
Show InChI InChI=1S/C25H20Cl2N6O5/c1-37-24-31-23(32-25(33-24)38-16-5-3-2-4-6-16)30-19(22(35)36)11-14-7-9-15(10-8-14)29-21(34)20-17(26)12-28-13-18(20)27/h2-10,12-13,19H,11H2,1H3,(H,29,34)(H,35,36)(H,30,31,32,33)/t19-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114302
PNG
(6-((S)-1-Carboxy-2-{4-[(3,5-dichloro-pyridine-4-ca...)
Show SMILES CC(C)CS(=O)(=O)c1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc(n1)C(O)=O
Show InChI InChI=1S/C24H23Cl2N5O7S/c1-12(2)11-39(37,38)24-30-18(23(35)36)8-19(31-24)29-17(22(33)34)7-13-3-5-14(6-4-13)28-21(32)20-15(25)9-27-10-16(20)26/h3-6,8-10,12,17H,7,11H2,1-2H3,(H,28,32)(H,33,34)(H,35,36)(H,29,30,31)/t17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114306
PNG
((S)-2-(6-Benzyl-pyrimidin-4-ylamino)-3-{4-[(3,5-di...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cc(Cc2ccccc2)ncn1
Show InChI InChI=1S/C26H21Cl2N5O3/c27-20-13-29-14-21(28)24(20)25(34)32-18-8-6-17(7-9-18)11-22(26(35)36)33-23-12-19(30-15-31-23)10-16-4-2-1-3-5-16/h1-9,12-15,22H,10-11H2,(H,32,34)(H,35,36)(H,30,31,33)/t22-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114313
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCS(=O)(=O)c1nccc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)n1
Show InChI InChI=1S/C22H21Cl2N5O5S/c1-2-9-35(33,34)22-26-8-7-18(29-22)28-17(21(31)32)10-13-3-5-14(6-4-13)27-20(30)19-15(23)11-25-12-16(19)24/h3-8,11-12,17H,2,9-10H2,1H3,(H,27,30)(H,31,32)(H,26,28,29)/t17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114316
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCS(=O)(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncn1
Show InChI InChI=1S/C22H21Cl2N5O5S/c1-2-7-35(33,34)19-9-18(26-12-27-19)29-17(22(31)32)8-13-3-5-14(6-4-13)28-21(30)20-15(23)10-25-11-16(20)24/h3-6,9-12,17H,2,7-8H2,1H3,(H,28,30)(H,31,32)(H,26,27,29)/t17-/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 very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114279
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCOc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)nc(OC)n1
Show InChI InChI=1S/C22H22Cl2N6O5/c1-3-8-35-22-29-20(28-21(30-22)34-2)27-16(19(32)33)9-12-4-6-13(7-5-12)26-18(31)17-14(23)10-25-11-15(17)24/h4-7,10-11,16H,3,8-9H2,1-2H3,(H,26,31)(H,32,33)(H,27,28,29,30)/t16-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114305
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCS(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncn1
Show InChI InChI=1S/C22H21Cl2N5O4S/c1-2-7-34(33)19-9-18(26-12-27-19)29-17(22(31)32)8-13-3-5-14(6-4-13)28-21(30)20-15(23)10-25-11-16(20)24/h3-6,9-12,17H,2,7-8H2,1H3,(H,28,30)(H,31,32)(H,26,27,29)/t17-,34?/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114303
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES OC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1ncccc1[N+]([O-])=O
Show InChI InChI=1S/C20H15Cl2N5O5/c21-13-9-23-10-14(22)17(13)19(28)25-12-5-3-11(4-6-12)8-15(20(29)30)26-18-16(27(31)32)2-1-7-24-18/h1-7,9-10,15H,8H2,(H,24,26)(H,25,28)(H,29,30)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114315
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cc(ncn1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C26H21Cl2N5O5S/c27-19-12-29-13-20(28)24(19)25(34)32-18-8-6-16(7-9-18)10-21(26(35)36)33-22-11-23(31-15-30-22)39(37,38)14-17-4-2-1-3-5-17/h1-9,11-13,15,21H,10,14H2,(H,32,34)(H,35,36)(H,30,31,33)/t21-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114309
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES CCCS(=O)(=O)c1cccc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c1
Show InChI InChI=1S/C24H23Cl2N3O5S/c1-2-10-35(33,34)18-5-3-4-17(12-18)28-21(24(31)32)11-15-6-8-16(9-7-15)29-23(30)22-19(25)13-27-14-20(22)26/h3-9,12-14,21,28H,2,10-11H2,1H3,(H,29,30)(H,31,32)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114300
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES CCCS(=O)(=O)c1ccnc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c1
Show InChI InChI=1S/C23H22Cl2N4O5S/c1-2-9-35(33,34)16-7-8-27-20(11-16)29-19(23(31)32)10-14-3-5-15(6-4-14)28-22(30)21-17(24)12-26-13-18(21)25/h3-8,11-13,19H,2,9-10H2,1H3,(H,27,29)(H,28,30)(H,31,32)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114281
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCOc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)nc(OCCC)n1
Show InChI InChI=1S/C24H26Cl2N6O5/c1-3-9-36-23-30-22(31-24(32-23)37-10-4-2)29-18(21(34)35)11-14-5-7-15(8-6-14)28-20(33)19-16(25)12-27-13-17(19)26/h5-8,12-13,18H,3-4,9-11H2,1-2H3,(H,28,33)(H,34,35)(H,29,30,31,32)/t18-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114290
PNG
((S)-2-(4,6-Dimethoxy-[1,3,5]triazin-2-ylamino)-3-[...)
Show SMILES COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(F)cccc3C(F)(F)F)cc2)C(O)=O)nc(OC)n1
Show InChI InChI=1S/C22H19F4N5O5/c1-35-20-29-19(30-21(31-20)36-2)28-15(18(33)34)10-11-6-8-12(9-7-11)27-17(32)16-13(22(24,25)26)4-3-5-14(16)23/h3-9,15H,10H2,1-2H3,(H,27,32)(H,33,34)(H,28,29,30,31)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124116
PNG
(2-(2-Chloro-pyridin-3-yl)-8-[(3,5-dichloro-pyridin...)
Show SMILES OC(=O)C1=NC(=Nc2cc(NC(=O)c3c(Cl)cncc3Cl)ccc2C1)c1cccnc1Cl
Show InChI InChI=1S/C21H12Cl3N5O3/c22-13-8-25-9-14(23)17(13)20(30)27-11-4-3-10-6-16(21(31)32)29-19(28-15(10)7-11)12-2-1-5-26-18(12)24/h1-5,7-9H,6H2,(H,27,30)(H,31,32)
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n/an/a 55n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 to VCAM-1 binding


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124115
PNG
((E)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H18Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-8,17H,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b16-6+/t17-/m1/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 VLA-4 to VCAM-1 binding


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114304
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CSc1nccc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)n1
Show InChI InChI=1S/C20H17Cl2N5O3S/c1-31-20-24-7-6-16(27-20)26-15(19(29)30)8-11-2-4-12(5-3-11)25-18(28)17-13(21)9-23-10-14(17)22/h2-7,9-10,15H,8H2,1H3,(H,25,28)(H,29,30)(H,24,26,27)/t15-/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 very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114317
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCSc1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncn1
Show InChI InChI=1S/C22H21Cl2N5O3S/c1-2-7-33-19-9-18(26-12-27-19)29-17(22(31)32)8-13-3-5-14(6-4-13)28-21(30)20-15(23)10-25-11-16(20)24/h3-6,9-12,17H,2,7-8H2,1H3,(H,28,30)(H,31,32)(H,26,27,29)/t17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
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