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PubMed code 20705461

Compile data set for download or QSAR
Found 38 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))
BDBM50325684
PNG
((S)-2-((4R,5R)-5-(biphenyl-2-ylcarbamoyl)-1,3-diox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C33H27Cl2N3O7/c34-23-10-6-11-24(35)27(23)30(39)36-21-15-13-19(14-16-21)17-26(33(42)43)38-32(41)29-28(44-18-45-29)31(40)37-25-12-5-4-9-22(25)20-7-2-1-3-8-20/h1-16,26,28-29H,17-18H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)/t26-,28+,29+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325710
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1nccs1
Show InChI InChI=1S/C24H21Cl2N3O7S/c25-16-2-1-3-17(26)15(16)11-34-14-6-4-13(5-7-14)10-18(23(32)33)28-21(30)19-20(36-12-35-19)22(31)29-24-27-8-9-37-24/h1-9,18-20H,10-12H2,(H,28,30)(H,32,33)(H,27,29,31)/t18-,19+,20+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325699
PNG
((S)-2-((4R,5R)-5-(cyclopropylcarbamoyl)-1,3-dioxol...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NC1CC1
Show InChI InChI=1S/C24H24Cl2N2O7/c25-17-2-1-3-18(26)16(17)11-33-15-8-4-13(5-9-15)10-19(24(31)32)28-23(30)21-20(34-12-35-21)22(29)27-14-6-7-14/h1-5,8-9,14,19-21H,6-7,10-12H2,(H,27,29)(H,28,30)(H,31,32)/t19-,20+,21+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325714
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C26H21Cl4N3O7/c27-16-2-1-3-17(28)15(16)11-38-14-6-4-13(5-7-14)8-20(26(36)37)32-24(34)22-23(40-12-39-22)25(35)33-21-18(29)9-31-10-19(21)30/h1-7,9-10,20,22-23H,8,11-12H2,(H,32,34)(H,36,37)(H,31,33,35)/t20-,22+,23+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325712
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C27H22Cl2F2N2O7/c28-17-3-1-4-18(29)16(17)12-38-15-9-7-14(8-10-15)11-21(27(36)37)32-25(34)23-24(40-13-39-23)26(35)33-22-19(30)5-2-6-20(22)31/h1-10,21,23-24H,11-13H2,(H,32,34)(H,33,35)(H,36,37)/t21-,23+,24+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325689
PNG
((S)-2-((4R,5R)-5-(biphenyl-2-ylcarbamoyl)-1,3-diox...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C33H28Cl2N2O7/c34-25-10-6-11-26(35)24(25)18-42-22-15-13-20(14-16-22)17-28(33(40)41)37-32(39)30-29(43-19-44-30)31(38)36-27-12-5-4-9-23(27)21-7-2-1-3-8-21/h1-16,28-30H,17-19H2,(H,36,38)(H,37,39)(H,40,41)/t28-,29+,30+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325700
PNG
((S)-2-((4R,5R)-5-(benzo[d]thiazol-2-ylcarbamoyl)-1...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1nc2ccccc2s1
Show InChI InChI=1S/C28H23Cl2N3O7S/c29-18-4-3-5-19(30)17(18)13-38-16-10-8-15(9-11-16)12-21(27(36)37)31-25(34)23-24(40-14-39-23)26(35)33-28-32-20-6-1-2-7-22(20)41-28/h1-11,21,23-24H,12-14H2,(H,31,34)(H,36,37)(H,32,33,35)/t21-,23+,24+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325707
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES COc1ccccc1NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C28H26Cl2N2O8/c1-37-23-8-3-2-7-21(23)31-26(33)24-25(40-15-39-24)27(34)32-22(28(35)36)13-16-9-11-17(12-10-16)38-14-18-19(29)5-4-6-20(18)30/h2-12,22,24-25H,13-15H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t22-,24+,25+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325702
PNG
((S)-2-((4R,5R)-5-(2-(1H-indol-3-yl)ethylcarbamoyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C31H29Cl2N3O7/c32-23-5-3-6-24(33)22(23)16-41-20-10-8-18(9-11-20)14-26(31(39)40)36-30(38)28-27(42-17-43-28)29(37)34-13-12-19-15-35-25-7-2-1-4-21(19)25/h1-11,15,26-28,35H,12-14,16-17H2,(H,34,37)(H,36,38)(H,39,40)/t26-,27+,28+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325704
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1F
Show InChI InChI=1S/C27H23Cl2FN2O7/c28-18-4-3-5-19(29)17(18)13-37-16-10-8-15(9-11-16)12-22(27(35)36)32-26(34)24-23(38-14-39-24)25(33)31-21-7-2-1-6-20(21)30/h1-11,22-24H,12-14H2,(H,31,33)(H,32,34)(H,35,36)/t22-,23+,24+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325705
PNG
((S)-2-((4R,5R)-5-(2-chlorophenylcarbamoyl)-1,3-dio...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1Cl
Show InChI InChI=1S/C27H23Cl3N2O7/c28-18-5-3-6-19(29)17(18)13-37-16-10-8-15(9-11-16)12-22(27(35)36)32-26(34)24-23(38-14-39-24)25(33)31-21-7-2-1-4-20(21)30/h1-11,22-24H,12-14H2,(H,31,33)(H,32,34)(H,35,36)/t22-,23+,24+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325701
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NCc1cccs1
Show InChI InChI=1S/C26H24Cl2N2O7S/c27-19-4-1-5-20(28)18(19)13-35-16-8-6-15(7-9-16)11-21(26(33)34)30-25(32)23-22(36-14-37-23)24(31)29-12-17-3-2-10-38-17/h1-10,21-23H,11-14H2,(H,29,31)(H,30,32)(H,33,34)/t21-,22+,23+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325713
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H22Cl4N2O7/c28-17-3-1-4-18(29)16(17)12-38-15-9-7-14(8-10-15)11-21(27(36)37)32-25(34)23-24(40-13-39-23)26(35)33-22-19(30)5-2-6-20(22)31/h1-10,21,23-24H,11-13H2,(H,32,34)(H,33,35)(H,36,37)/t21-,23+,24+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325709
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1C(F)(F)F
Show InChI InChI=1S/C28H23Cl2F3N2O7/c29-19-5-3-6-20(30)17(19)13-40-16-10-8-15(9-11-16)12-22(27(38)39)35-26(37)24-23(41-14-42-24)25(36)34-21-7-2-1-4-18(21)28(31,32)33/h1-11,22-24H,12-14H2,(H,34,36)(H,35,37)(H,38,39)/t22-,23+,24+/m0/s1
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New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325715
PNG
((S)-2-((4R,5R)-5-(1-benzyl-3-tert-butyl-1H-pyrazol...)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2OCO[C@H]2C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(O)=O)n(Cc2ccccc2)n1
Show InChI InChI=1S/C35H36Cl2N4O7/c1-35(2,3)28-17-29(41(40-28)18-22-8-5-4-6-9-22)39-33(43)31-30(47-20-48-31)32(42)38-27(34(44)45)16-21-12-14-23(15-13-21)46-19-24-25(36)10-7-11-26(24)37/h4-15,17,27,30-31H,16,18-20H2,1-3H3,(H,38,42)(H,39,43)(H,44,45)/t27-,30+,31+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325694
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES CC(C)CCNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N2O7/c1-15(2)10-11-29-24(31)22-23(37-14-36-22)25(32)30-21(26(33)34)12-16-6-8-17(9-7-16)35-13-18-19(27)4-3-5-20(18)28/h3-9,15,21-23H,10-14H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t21-,22+,23+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325698
PNG
((S)-2-((4R,5R)-5-(tert-butylcarbamoyl)-1,3-dioxola...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O7/c1-25(2,3)29-23(31)21-20(35-13-36-21)22(30)28-19(24(32)33)11-14-7-9-15(10-8-14)34-12-16-17(26)5-4-6-18(16)27/h4-10,19-21H,11-13H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t19-,20+,21+/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325691
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES CNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H22Cl2N2O7/c1-25-20(27)18-19(33-11-32-18)21(28)26-17(22(29)30)9-12-5-7-13(8-6-12)31-10-14-15(23)3-2-4-16(14)24/h2-8,17-19H,9-11H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t17-,18+,19+/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325690
PNG
((S)-2-((4R,5R)-5-(cyclohexylcarbamoyl)-1,3-dioxola...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H30Cl2N2O7/c28-20-7-4-8-21(29)19(20)14-36-18-11-9-16(10-12-18)13-22(27(34)35)31-26(33)24-23(37-15-38-24)25(32)30-17-5-2-1-3-6-17/h4,7-12,17,22-24H,1-3,5-6,13-15H2,(H,30,32)(H,31,33)(H,34,35)/t22-,23+,24+/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325693
PNG
((S)-2-((4R,5R)-5-(butylcarbamoyl)-1,3-dioxolane-4-...)
Show SMILES CCCCNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O7/c1-2-3-11-28-23(30)21-22(36-14-35-21)24(31)29-20(25(32)33)12-15-7-9-16(10-8-15)34-13-17-18(26)5-4-6-19(17)27/h4-10,20-22H,2-3,11-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t20-,21+,22+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325711
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES Cc1nnc(NC(=O)[C@@H]2OCO[C@H]2C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(O)=O)s1
Show InChI InChI=1S/C24H22Cl2N4O7S/c1-12-29-30-24(38-12)28-22(32)20-19(36-11-37-20)21(31)27-18(23(33)34)9-13-5-7-14(8-6-13)35-10-15-16(25)3-2-4-17(15)26/h2-8,18-20H,9-11H2,1H3,(H,27,31)(H,33,34)(H,28,30,32)/t18-,19+,20+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325708
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1
Show InChI InChI=1S/C27H24Cl2N2O7/c28-20-7-4-8-21(29)19(20)14-36-18-11-9-16(10-12-18)13-22(27(34)35)31-26(33)24-23(37-15-38-24)25(32)30-17-5-2-1-3-6-17/h1-12,22-24H,13-15H2,(H,30,32)(H,31,33)(H,34,35)/t22-,23+,24+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325696
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES CN(C)C(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C23H24Cl2N2O7/c1-27(2)22(29)20-19(33-12-34-20)21(28)26-18(23(30)31)10-13-6-8-14(9-7-13)32-11-15-16(24)4-3-5-17(15)25/h3-9,18-20H,10-12H2,1-2H3,(H,26,28)(H,30,31)/t18-,19+,20+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325692
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES CCNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C23H24Cl2N2O7/c1-2-26-21(28)19-20(34-12-33-19)22(29)27-18(23(30)31)10-13-6-8-14(9-7-13)32-11-15-16(24)4-3-5-17(15)25/h3-9,18-20H,2,10-12H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t18-,19+,20+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325716
PNG
((S)-2-((4R,5R)-5-(3-tert-butyl-1-p-tolyl-1H-pyrazo...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C35H36Cl2N4O7/c1-20-8-12-22(13-9-20)41-29(17-28(40-41)35(2,3)4)39-33(43)31-30(47-19-48-31)32(42)38-27(34(44)45)16-21-10-14-23(15-11-21)46-18-24-25(36)6-5-7-26(24)37/h5-15,17,27,30-31H,16,18-19H2,1-4H3,(H,38,42)(H,39,43)(H,44,45)/t27-,30+,31+/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325681
PNG
((S)-2-((4R,5R)-5-(biphenyl-2-ylcarbamoyl)-1,3-diox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C32H28N4O7/c37-29(22-14-16-33-17-15-22)34-23-12-10-20(11-13-23)18-26(32(40)41)36-31(39)28-27(42-19-43-28)30(38)35-25-9-5-4-8-24(25)21-6-2-1-3-7-21/h1-17,26-28H,18-19H2,(H,34,37)(H,35,38)(H,36,39)(H,40,41)/t26-,27+,28+/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325706
PNG
((S)-2-((4R,5R)-5-(4-chlorophenylcarbamoyl)-1,3-dio...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C27H23Cl3N2O7/c28-16-6-8-17(9-7-16)31-25(33)23-24(39-14-38-23)26(34)32-22(27(35)36)12-15-4-10-18(11-5-15)37-13-19-20(29)2-1-3-21(19)30/h1-11,22-24H,12-14H2,(H,31,33)(H,32,34)(H,35,36)/t22-,23+,24+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325703
PNG
((S)-2-((4R,5R)-5-(benzo[d][1,3]dioxol-5-ylmethylca...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C29H26Cl2N2O9/c30-20-2-1-3-21(31)19(20)13-38-18-7-4-16(5-8-18)10-22(29(36)37)33-28(35)26-25(41-15-42-26)27(34)32-12-17-6-9-23-24(11-17)40-14-39-23/h1-9,11,22,25-26H,10,12-15H2,(H,32,34)(H,33,35)(H,36,37)/t22-,25+,26+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325717
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)N1CCOCC1
Show InChI InChI=1S/C25H26Cl2N2O8/c26-18-2-1-3-19(27)17(18)13-35-16-6-4-15(5-7-16)12-20(25(32)33)28-23(30)21-22(37-14-36-21)24(31)29-8-10-34-11-9-29/h1-7,20-22H,8-14H2,(H,28,30)(H,32,33)/t20-,21+,22+/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325695
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES CCCCCCCNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C28H34Cl2N2O7/c1-2-3-4-5-6-14-31-26(33)24-25(39-17-38-24)27(34)32-23(28(35)36)15-18-10-12-19(13-11-18)37-16-20-21(29)8-7-9-22(20)30/h7-13,23-25H,2-6,14-17H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t23-,24+,25+/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325683
PNG
((S)-2-((4R,5R)-5-(biphenyl-2-ylcarbamoyl)-1,3-diox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C32H26Cl2N4O7/c33-25-15-20(16-26(34)38-25)29(39)35-21-12-10-18(11-13-21)14-24(32(42)43)37-31(41)28-27(44-17-45-28)30(40)36-23-9-5-4-8-22(23)19-6-2-1-3-7-19/h1-13,15-16,24,27-28H,14,17H2,(H,35,39)(H,36,40)(H,37,41)(H,42,43)/t24-,27+,28+/m0/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325686
PNG
((S)-2-((4R,5R)-5-(biphenyl-2-ylcarbamoyl)-1,3-diox...)
Show SMILES COc1ccccc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C34H31N3O8/c1-43-28-14-8-6-12-25(28)31(38)35-23-17-15-21(16-18-23)19-27(34(41)42)37-33(40)30-29(44-20-45-30)32(39)36-26-13-7-5-11-24(26)22-9-3-2-4-10-22/h2-18,27,29-30H,19-20H2,1H3,(H,35,38)(H,36,39)(H,37,40)(H,41,42)/t27-,29+,30+/m0/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325697
PNG
((S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)...)
Show SMILES CC(C)NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H26Cl2N2O7/c1-13(2)27-22(29)20-21(35-12-34-20)23(30)28-19(24(31)32)10-14-6-8-15(9-7-14)33-11-16-17(25)4-3-5-18(16)26/h3-9,13,19-21H,10-12H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t19-,20+,21+/m0/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325687
PNG
((S)-2-((4R,5R)-5-(biphenyl-2-ylcarbamoyl)-1,3-diox...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2c(F)cccc2F)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C33H28F2N2O7/c34-25-10-6-11-26(35)24(25)18-42-22-15-13-20(14-16-22)17-28(33(40)41)37-32(39)30-29(43-19-44-30)31(38)36-27-12-5-4-9-23(27)21-7-2-1-3-8-21/h1-16,28-30H,17-19H2,(H,36,38)(H,37,39)(H,40,41)/t28-,29+,30+/m0/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325680
PNG
((S)-2-((4R,5R)-5-(biphenyl-2-ylcarbamoyl)-1,3-diox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccn2)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C32H28N4O7/c37-29(25-12-6-7-17-33-25)34-22-15-13-20(14-16-22)18-26(32(40)41)36-31(39)28-27(42-19-43-28)30(38)35-24-11-5-4-10-23(24)21-8-2-1-3-9-21/h1-17,26-28H,18-19H2,(H,34,37)(H,35,38)(H,36,39)(H,40,41)/t26-,27+,28+/m0/s1
UniProtKB/SwissProt

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n/an/a 8.30E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325688
PNG
((S)-2-((4R,5R)-5-(biphenyl-2-ylcarbamoyl)-1,3-diox...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2ccccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C33H29ClN2O7/c34-26-12-6-4-10-23(26)19-41-24-16-14-21(15-17-24)18-28(33(39)40)36-32(38)30-29(42-20-43-30)31(37)35-27-13-7-5-11-25(27)22-8-2-1-3-9-22/h1-17,28-30H,18-20H2,(H,35,37)(H,36,38)(H,39,40)/t28-,29+,30+/m0/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325685
PNG
((S)-3-(4-benzamidophenyl)-2-((4R,5R)-5-(biphenyl-2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C33H29N3O7/c37-30(23-11-5-2-6-12-23)34-24-17-15-21(16-18-24)19-27(33(40)41)36-32(39)29-28(42-20-43-29)31(38)35-26-14-8-7-13-25(26)22-9-3-1-4-10-22/h1-18,27-29H,19-20H2,(H,34,37)(H,35,38)(H,36,39)(H,40,41)/t27-,28+,29+/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50325682
PNG
((S)-2-((4R,5R)-5-(biphenyl-2-ylcarbamoyl)-1,3-diox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cccnc2)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C32H28N4O7/c37-29(22-9-6-16-33-18-22)34-23-14-12-20(13-15-23)17-26(32(40)41)36-31(39)28-27(42-19-43-28)30(38)35-25-11-5-4-10-24(25)21-7-2-1-3-8-21/h1-16,18,26-28H,17,19H2,(H,34,37)(H,35,38)(H,36,39)(H,40,41)/t26-,27+,28+/m0/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



New Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of VCAM1 from VLA4 receptor in human U937 cells


Bioorg Med Chem Lett 20: 5514-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.069
BindingDB Entry DOI: 10.7270/Q26T0MVD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%