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PubMed code 12039570

Compile data set for download or QSAR
Found 51 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))		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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 30n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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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 from HL60 lysate in a protein-based ligand binding assay

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


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114287
PNG
((S)-2-(6-Chloro-pyrimidin-4-ylamino)-3-{4-[(3,5-di...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cc(Cl)ncn1
Show InChI InChI=1S/C19H14Cl3N5O3/c20-12-7-23-8-13(21)17(12)18(28)26-11-3-1-10(2-4-11)5-14(19(29)30)27-16-6-15(22)24-9-25-16/h1-4,6-9,14H,5H2,(H,26,28)(H,29,30)(H,24,25,27)/t14-/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114282
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1ccc(cn1)[N+]([O-])=O
Show InChI InChI=1S/C20H15Cl2N5O5/c21-14-9-23-10-15(22)18(14)19(28)25-12-3-1-11(2-4-12)7-16(20(29)30)26-17-6-5-13(8-24-17)27(31)32/h1-6,8-10,16H,7H2,(H,24,26)(H,25,28)(H,29,30)/t16-/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114312
PNG
(2-(5-Chloro-pyridin-2-ylamino)-3-{4-[(3,5-dichloro...)
Show SMILES OC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C20H15Cl3N4O3/c21-12-3-6-17(25-8-12)27-16(20(29)30)7-11-1-4-13(5-2-11)26-19(28)18-14(22)9-24-10-15(18)23/h1-6,8-10,16H,7H2,(H,25,27)(H,26,28)(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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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 from HL60 lysate in a protein-based ligand binding assay

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


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 460n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 520n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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 520n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114314
PNG
(4-((S)-1-Carboxy-2-{4-[(3,5-dichloro-pyridine-4-ca...)
Show SMILES CSc1ncc(C(O)=O)c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)n1
Show InChI InChI=1S/C21H17Cl2N5O5S/c1-34-21-25-7-12(19(30)31)17(28-21)27-15(20(32)33)6-10-2-4-11(5-3-10)26-18(29)16-13(22)8-24-9-14(16)23/h2-5,7-9,15H,6H2,1H3,(H,26,29)(H,30,31)(H,32,33)(H,25,27,28)/t15-/m0/s1
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n/an/a 660n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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 670n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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 1.00E+3n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 1.10E+3n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 1.30E+3n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114318
PNG
(2-(5-Chloro-4-propylsulfanyl-pyridin-2-ylamino)-3-...)
Show SMILES CCCSc1cc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncc1Cl
Show InChI InChI=1S/C23H21Cl3N4O3S/c1-2-7-34-19-9-20(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 1.40E+3n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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 1.50E+3n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 1.60E+3n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114287
PNG
((S)-2-(6-Chloro-pyrimidin-4-ylamino)-3-{4-[(3,5-di...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cc(Cl)ncn1
Show InChI InChI=1S/C19H14Cl3N5O3/c20-12-7-23-8-13(21)17(12)18(28)26-11-3-1-10(2-4-11)5-14(19(29)30)27-16-6-15(22)24-9-25-16/h1-4,6-9,14H,5H2,(H,26,28)(H,29,30)(H,24,25,27)/t14-/m0/s1
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n/an/a 1.70E+3n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114282
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1ccc(cn1)[N+]([O-])=O
Show InChI InChI=1S/C20H15Cl2N5O5/c21-14-9-23-10-15(22)18(14)19(28)25-12-3-1-11(2-4-12)7-16(20(29)30)26-17-6-5-13(8-24-17)27(31)32/h1-6,8-10,16H,7H2,(H,24,26)(H,25,28)(H,29,30)/t16-/m0/s1
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n/an/a 2.40E+3n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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 3.40E+3n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114314
PNG
(4-((S)-1-Carboxy-2-{4-[(3,5-dichloro-pyridine-4-ca...)
Show SMILES CSc1ncc(C(O)=O)c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)n1
Show InChI InChI=1S/C21H17Cl2N5O5S/c1-34-21-25-7-12(19(30)31)17(28-21)27-15(20(32)33)6-10-2-4-11(5-3-10)26-18(29)16-13(22)8-24-9-14(16)23/h2-5,7-9,15H,6H2,1H3,(H,26,29)(H,30,31)(H,32,33)(H,25,27,28)/t15-/m0/s1
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n/an/a 3.20E+4n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114312
PNG
(2-(5-Chloro-pyridin-2-ylamino)-3-{4-[(3,5-dichloro...)
Show SMILES OC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C20H15Cl3N4O3/c21-12-3-6-17(25-8-12)27-16(20(29)30)7-11-1-4-13(5-2-11)26-19(28)18-14(22)9-24-10-15(18)23/h1-6,8-10,16H,7H2,(H,25,27)(H,26,28)(H,29,30)
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n/an/a 5.30E+4n/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)


BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%