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PubMed code 18952443

Compile data set for download or QSAR
Found 26 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


(Homo sapiens (Human))		BDBM17909
PNG
(4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H27ClFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
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n/an/a 0.510n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273492
PNG
(4-[1-[3-Chloro-4-[N'-(5-fluoro-2-methylphenyl)urei...)
Show SMILES Cc1ccc(F)cc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-2-6-19(30)13-25(16)33-28(38)32-24-9-3-17(10-23(24)29)11-26(35)34-14-20(31)12-21(34)15-39-22-7-4-18(5-8-22)27(36)37/h2-10,13,20-21H,11-12,14-15H2,1H3,(H,36,37)(H2,32,33,38)/t20-,21-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273911
PNG
(4-[1-[3-Chloro-6-fluoro-4-[N'-(2-methylphenyl)urei...)
Show SMILES Cc1ccccc1NC(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-4-2-3-5-24(16)32-28(38)33-25-13-23(31)18(10-22(25)29)11-26(35)34-14-19(30)12-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-10,13,19-20H,11-12,14-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273912
PNG
(4-[1-[5-chloro-4-[N'-(2-methylphenyl)ureido]-2-met...)
Show SMILES Cc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C29H29ClFN3O5/c1-17-5-3-4-6-25(17)32-29(38)33-26-11-18(2)20(12-24(26)30)13-27(35)34-15-21(31)14-22(34)16-39-23-9-7-19(8-10-23)28(36)37/h3-12,21-22H,13-16H2,1-2H3,(H,36,37)(H2,32,33,38)/t21-,22-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273910
PNG
(4-[1-[2,5-Dichloro-4-[N'-(2-methylphenyl)ureido]ph...)
Show SMILES Cc1ccccc1NC(=O)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H26Cl2FN3O5/c1-16-4-2-3-5-24(16)32-28(38)33-25-13-22(29)18(10-23(25)30)11-26(35)34-14-19(31)12-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-10,13,19-20H,11-12,14-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273387
PNG
(4-[1-[3-Chloro-4-[N'-(4-fluoro-2-methylphenyl)-ure...)
Show SMILES Cc1cc(F)ccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-10-19(30)5-9-24(16)32-28(38)33-25-8-2-17(11-23(25)29)12-26(35)34-14-20(31)13-21(34)15-39-22-6-3-18(4-7-22)27(36)37/h2-11,20-21H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t20-,21-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273879
PNG
(4-[1-[3-Chloro-4-[N'-(2-chlorophenyl)ureido]-6-flu...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Cl)cc2F)cc1 |r|
Show InChI InChI=1S/C27H23Cl2F2N3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-22(31)16(9-21(24)29)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273959
PNG
(4-[1-[4-[N'-(2-chlorophenyl)ureido]-2,5-dichloroph...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C27H23Cl3FN3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-21(29)16(9-22(24)30)10-25(35)34-13-17(31)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273960
PNG
(4-[1-[5-Chloro-4-[N'-(2-chlorophenyl)ureido]-3-met...)
Show SMILES Cc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C28H26Cl2FN3O5/c1-16-10-25(33-28(38)32-24-5-3-2-4-22(24)29)23(30)11-18(16)12-26(35)34-14-19(31)13-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273961
PNG
(4-[1-[4-[N'-(2-Bromophenyl)ureido]-3-chloro-6-fluo...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Br)cc2F)cc1 |r|
Show InChI InChI=1S/C27H23BrClF2N3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-22(31)16(9-21(24)29)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273314
PNG
(4-[1-[4-[N'-(2-bromophenyl)ureido]-5-chloro-2-meth...)
Show SMILES Cc1cc(NC(=O)Nc2ccccc2Br)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C28H26BrClFN3O5/c1-16-10-25(33-28(38)32-24-5-3-2-4-22(24)29)23(30)11-18(16)12-26(35)34-14-19(31)13-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM17909
PNG
(4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H27ClFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273313
PNG
(4-[1-[4-[N'-(2-bromophenyl)ureido]-2,5-dichlorophe...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Br)cc2Cl)cc1 |r|
Show InChI InChI=1S/C27H23BrCl2FN3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-21(29)16(9-22(24)30)10-25(35)34-13-17(31)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273315
PNG
(4-[1-[3-Chloro-4-[N'-(3-fluoro-2-methylphenyl)-ure...)
Show SMILES Cc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-23(31)3-2-4-24(16)32-28(38)33-25-10-5-17(11-22(25)29)12-26(35)34-14-19(30)13-20(34)15-39-21-8-6-18(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273492
PNG
(4-[1-[3-Chloro-4-[N'-(5-fluoro-2-methylphenyl)urei...)
Show SMILES Cc1ccc(F)cc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-2-6-19(30)13-25(16)33-28(38)32-24-9-3-17(10-23(24)29)11-26(35)34-14-20(31)12-21(34)15-39-22-7-4-18(5-8-22)27(36)37/h2-10,13,20-21H,11-12,14-15H2,1H3,(H,36,37)(H2,32,33,38)/t20-,21-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273912
PNG
(4-[1-[5-chloro-4-[N'-(2-methylphenyl)ureido]-2-met...)
Show SMILES Cc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C29H29ClFN3O5/c1-17-5-3-4-6-25(17)32-29(38)33-26-11-18(2)20(12-24(26)30)13-27(35)34-15-21(31)14-22(34)16-39-23-9-7-19(8-10-23)28(36)37/h3-12,21-22H,13-16H2,1-2H3,(H,36,37)(H2,32,33,38)/t21-,22-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273911
PNG
(4-[1-[3-Chloro-6-fluoro-4-[N'-(2-methylphenyl)urei...)
Show SMILES Cc1ccccc1NC(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-4-2-3-5-24(16)32-28(38)33-25-13-23(31)18(10-22(25)29)11-26(35)34-14-19(30)12-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-10,13,19-20H,11-12,14-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273910
PNG
(4-[1-[2,5-Dichloro-4-[N'-(2-methylphenyl)ureido]ph...)
Show SMILES Cc1ccccc1NC(=O)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H26Cl2FN3O5/c1-16-4-2-3-5-24(16)32-28(38)33-25-13-22(29)18(10-23(25)30)11-26(35)34-14-19(31)12-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-10,13,19-20H,11-12,14-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273387
PNG
(4-[1-[3-Chloro-4-[N'-(4-fluoro-2-methylphenyl)-ure...)
Show SMILES Cc1cc(F)ccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-10-19(30)5-9-24(16)32-28(38)33-25-8-2-17(11-23(25)29)12-26(35)34-14-20(31)13-21(34)15-39-22-6-3-18(4-7-22)27(36)37/h2-11,20-21H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t20-,21-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273879
PNG
(4-[1-[3-Chloro-4-[N'-(2-chlorophenyl)ureido]-6-flu...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Cl)cc2F)cc1 |r|
Show InChI InChI=1S/C27H23Cl2F2N3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-22(31)16(9-21(24)29)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1
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n/an/a 332n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273960
PNG
(4-[1-[5-Chloro-4-[N'-(2-chlorophenyl)ureido]-3-met...)
Show SMILES Cc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C28H26Cl2FN3O5/c1-16-10-25(33-28(38)32-24-5-3-2-4-22(24)29)23(30)11-18(16)12-26(35)34-14-19(31)13-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
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n/an/a 394n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273314
PNG
(4-[1-[4-[N'-(2-bromophenyl)ureido]-5-chloro-2-meth...)
Show SMILES Cc1cc(NC(=O)Nc2ccccc2Br)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C28H26BrClFN3O5/c1-16-10-25(33-28(38)32-24-5-3-2-4-22(24)29)23(30)11-18(16)12-26(35)34-14-19(31)13-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
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n/an/a 629n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273959
PNG
(4-[1-[4-[N'-(2-chlorophenyl)ureido]-2,5-dichloroph...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C27H23Cl3FN3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-21(29)16(9-22(24)30)10-25(35)34-13-17(31)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1
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n/an/a 630n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273961
PNG
(4-[1-[4-[N'-(2-Bromophenyl)ureido]-3-chloro-6-fluo...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Br)cc2F)cc1 |r|
Show InChI InChI=1S/C27H23BrClF2N3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-22(31)16(9-21(24)29)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1
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n/an/a 688n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273315
PNG
(4-[1-[3-Chloro-4-[N'-(3-fluoro-2-methylphenyl)-ure...)
Show SMILES Cc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r|
Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-23(31)3-2-4-24(16)32-28(38)33-25-10-5-17(11-22(25)29)12-26(35)34-14-19(30)13-20(34)15-39-21-8-6-18(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
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n/an/a 745n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50273313
PNG
(4-[1-[4-[N'-(2-bromophenyl)ureido]-2,5-dichlorophe...)
Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Br)cc2Cl)cc1 |r|
Show InChI InChI=1S/C27H23BrCl2FN3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-21(29)16(9-22(24)30)10-25(35)34-13-17(31)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1
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n/an/a 1.46E+3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin

Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%