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Compile Data Set for Download or QSAR

Found 52 hits with Last Name = 'adams' and Initial = 'sp'   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115187
PNG
(2-[2-carboxy-1-(3-methyl-1-(1-(2-Iodo-phenyl)-3-[4...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2I)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C30H38IN5O8/c1-16(2)13-22(27(40)34-23(15-25(38)39)28(41)36-26(17(3)4)29(42)43)33-24(37)14-18-9-11-19(12-10-18)32-30(44)35-21-8-6-5-7-20(21)31/h5-12,16-17,22-23,26H,13-15H2,1-4H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t22-,23-,26-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50422305
PNG
(CHEMBL1791268)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C43H60N8O13/c1-22(2)18-29(45-33(54)19-26-13-15-27(16-14-26)44-43(64)48-28-11-8-7-10-24(28)5)37(57)46-30(20-34(55)56)38(58)49-35(23(3)4)41(61)51-17-9-12-32(51)40(60)47-31(21-52)39(59)50-36(25(6)53)42(62)63/h7-8,10-11,13-16,22-23,25,29-32,35-36,52-53H,9,12,17-21H2,1-6H3,(H,45,54)(H,46,57)(H,47,60)(H,49,58)(H,50,59)(H,55,56)(H,62,63)(H2,44,48,64)/t25-,29+,30+,31+,32+,35+,36+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074664
PNG
((S)-N-[(S)-1-((S)-2-Carbamoyl-pyrrolidine-1-carbon...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C36H49N7O8/c1-20(2)17-26(39-29(44)18-23-12-14-24(15-13-23)38-36(51)41-25-10-7-6-9-22(25)5)33(48)40-27(19-30(45)46)34(49)42-31(21(3)4)35(50)43-16-8-11-28(43)32(37)47/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115186
PNG
(3-(4-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}...)
Show SMILES CC(CC(O)=O)c1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1
Show InChI InChI=1S/C26H27N3O4/c1-17-5-3-4-6-23(17)29-26(33)28-22-11-7-19(8-12-22)16-24(30)27-21-13-9-20(10-14-21)18(2)15-25(31)32/h3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)
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n/an/a 1.30n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074660
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-ph...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C30H39N5O8/c1-17(2)14-22(27(39)34-23(16-25(37)38)28(40)35-26(18(3)4)29(41)42)33-24(36)15-19-10-12-21(13-11-19)32-30(43)31-20-8-6-5-7-9-20/h5-13,17-18,22-23,26H,14-16H2,1-4H3,(H,33,36)(H,34,39)(H,35,40)(H,37,38)(H,41,42)(H2,31,32,43)/t22-,23-,26-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074658
PNG
((S)-1-{(S)-2-[(S)-2-((S)-6-(6-Amino-hexanoylamino)...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCN)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C42H60N8O10/c1-26(2)37(40(57)50-23-11-15-33(50)41(58)59)49-39(56)32(25-36(53)54)47-38(55)31(14-8-10-22-44-34(51)16-5-4-9-21-43)46-35(52)24-28-17-19-29(20-18-28)45-42(60)48-30-13-7-6-12-27(30)3/h6-7,12-13,17-20,26,31-33,37H,4-5,8-11,14-16,21-25,43H2,1-3H3,(H,44,51)(H,46,52)(H,47,55)(H,49,56)(H,53,54)(H,58,59)(H2,45,48,60)/t31-,32-,33-,37-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50422305
PNG
(CHEMBL1791268)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C43H60N8O13/c1-22(2)18-29(45-33(54)19-26-13-15-27(16-14-26)44-43(64)48-28-11-8-7-10-24(28)5)37(57)46-30(20-34(55)56)38(58)49-35(23(3)4)41(61)51-17-9-12-32(51)40(60)47-31(21-52)39(59)50-36(25(6)53)42(62)63/h7-8,10-11,13-16,22-23,25,29-32,35-36,52-53H,9,12,17-21H2,1-6H3,(H,45,54)(H,46,57)(H,47,60)(H,49,58)(H,50,59)(H,55,56)(H,62,63)(H2,44,48,64)/t25-,29+,30+,31+,32+,35+,36+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074664
PNG
((S)-N-[(S)-1-((S)-2-Carbamoyl-pyrrolidine-1-carbon...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C36H49N7O8/c1-20(2)17-26(39-29(44)18-23-12-14-24(15-13-23)38-36(51)41-25-10-7-6-9-22(25)5)33(48)40-27(19-30(45)46)34(49)42-31(21(3)4)35(50)43-16-8-11-28(43)32(37)47/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074668
PNG
((S)-2-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phe...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H32N4O7/c1-15(2)12-20(24(34)29-21(25(35)36)14-23(32)33)28-22(31)13-17-8-10-18(11-9-17)27-26(37)30-19-7-5-4-6-16(19)3/h4-11,15,20-21H,12-14H2,1-3H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)(H2,27,30,37)/t20-,21-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074658
PNG
((S)-1-{(S)-2-[(S)-2-((S)-6-(6-Amino-hexanoylamino)...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCN)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C42H60N8O10/c1-26(2)37(40(57)50-23-11-15-33(50)41(58)59)49-39(56)32(25-36(53)54)47-38(55)31(14-8-10-22-44-34(51)16-5-4-9-21-43)46-35(52)24-28-17-19-29(20-18-28)45-42(60)48-30-13-7-6-12-27(30)3/h6-7,12-13,17-20,26,31-33,37H,4-5,8-11,14-16,21-25,43H2,1-3H3,(H,44,51)(H,46,52)(H,47,55)(H,49,56)(H,53,54)(H,58,59)(H2,45,48,60)/t31-,32-,33-,37-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074660
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-ph...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C30H39N5O8/c1-17(2)14-22(27(39)34-23(16-25(37)38)28(40)35-26(18(3)4)29(41)42)33-24(36)15-19-10-12-21(13-11-19)32-30(43)31-20-8-6-5-7-9-20/h5-13,17-18,22-23,26H,14-16H2,1-4H3,(H,33,36)(H,34,39)(H,35,40)(H,37,38)(H,41,42)(H2,31,32,43)/t22-,23-,26-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074666
PNG
((S)-2-((S)-2-{(S)-2-[2-(4-Benzyloxycarbonylamino-p...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H40N4O9/c1-18(2)14-23(28(39)34-24(16-26(37)38)29(40)35-27(19(3)4)30(41)42)33-25(36)15-20-10-12-22(13-11-20)32-31(43)44-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27H,14-17H2,1-4H3,(H,32,43)(H,33,36)(H,34,39)(H,35,40)(H,37,38)(H,41,42)/t23-,24-,27-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115176
PNG
(2-Acetylamino-3-(4-{2-[4-(3-o-tolyl-ureido)-phenyl...)
Show SMILES CC(=O)NC(Cc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1)C(O)=O
Show InChI InChI=1S/C27H28N4O5/c1-17-5-3-4-6-23(17)31-27(36)30-22-13-9-20(10-14-22)16-25(33)29-21-11-7-19(8-12-21)15-24(26(34)35)28-18(2)32/h3-14,24H,15-16H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)(H2,30,31,36)
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n/an/a 58n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115177
PNG
(CHEMBL103602 | [3-(3-{2-[4-(3-o-Tolyl-ureido)-phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(NC(=O)NCC(O)=O)c2)cc1
Show InChI InChI=1S/C25H25N5O5/c1-16-5-2-3-8-21(16)30-25(35)28-18-11-9-17(10-12-18)13-22(31)27-19-6-4-7-20(14-19)29-24(34)26-15-23(32)33/h2-12,14H,13,15H2,1H3,(H,27,31)(H,32,33)(H2,26,29,34)(H2,28,30,35)
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n/an/a 67n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074668
PNG
((S)-2-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phe...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H32N4O7/c1-15(2)12-20(24(34)29-21(25(35)36)14-23(32)33)28-22(31)13-17-8-10-18(11-9-17)27-26(37)30-19-7-5-4-6-16(19)3/h4-11,15,20-21H,12-14H2,1-3H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)(H2,27,30,37)/t20-,21-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074666
PNG
((S)-2-((S)-2-{(S)-2-[2-(4-Benzyloxycarbonylamino-p...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H40N4O9/c1-18(2)14-23(28(39)34-24(16-26(37)38)29(40)35-27(19(3)4)30(41)42)33-25(36)15-20-10-12-22(13-11-20)32-31(43)44-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27H,14-17H2,1-4H3,(H,32,43)(H,33,36)(H,34,39)(H,35,40)(H,37,38)(H,41,42)/t23-,24-,27-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074667
PNG
((S)-2-((S)-2-{(S)-2-[2-(4-Benzoylamino-phenyl)-ace...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C30H38N4O8/c1-17(2)14-22(28(39)33-23(16-25(36)37)29(40)34-26(18(3)4)30(41)42)32-24(35)15-19-10-12-21(13-11-19)31-27(38)20-8-6-5-7-9-20/h5-13,17-18,22-23,26H,14-16H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,34,40)(H,36,37)(H,41,42)/t22-,23-,26-/m0/s1
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n/an/a 295n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074665
PNG
((S)-2-((S)-3-Carboxy-2-{(S)-2-[2-(4-hydroxy-phenyl...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C23H33N3O8/c1-12(2)9-16(24-18(28)10-14-5-7-15(27)8-6-14)21(31)25-17(11-19(29)30)22(32)26-20(13(3)4)23(33)34/h5-8,12-13,16-17,20,27H,9-11H2,1-4H3,(H,24,28)(H,25,31)(H,26,32)(H,29,30)(H,33,34)/t16-,17-,20-/m0/s1
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n/an/a 430n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115185
PNG
(CHEMBL101126 | [(6-{2-[4-(3-o-Tolyl-ureido)-phenyl...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc3cnn(C(=O)NCC(O)=O)c3c2)cc1
Show InChI InChI=1S/C26H24N6O5/c1-16-4-2-3-5-21(16)31-25(36)30-19-9-6-17(7-10-19)12-23(33)29-20-11-8-18-14-28-32(22(18)13-20)26(37)27-15-24(34)35/h2-11,13-14H,12,15H2,1H3,(H,27,37)(H,29,33)(H,34,35)(H2,30,31,36)
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n/an/a 800n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074669
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-phenylacety...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C23H33N3O7/c1-13(2)10-16(24-18(27)11-15-8-6-5-7-9-15)21(30)25-17(12-19(28)29)22(31)26-20(14(3)4)23(32)33/h5-9,13-14,16-17,20H,10-12H2,1-4H3,(H,24,27)(H,25,30)(H,26,31)(H,28,29)(H,32,33)/t16-,17-,20-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115182
PNG
((3-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}-b...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(c2)C(=O)NCC(O)=O)cc1
Show InChI InChI=1S/C25H24N4O5/c1-16-5-2-3-8-21(16)29-25(34)28-19-11-9-17(10-12-19)13-22(30)27-20-7-4-6-18(14-20)24(33)26-15-23(31)32/h2-12,14H,13,15H2,1H3,(H,26,33)(H,27,30)(H,31,32)(H2,28,29,34)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta7 adhesion to JY cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115181
PNG
(3-Hydroxy-3-(3-{2-[4-(3-o-tolyl-ureido)-phenyl]-ac...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(c2)C(O)CC(O)=O)cc1
Show InChI InChI=1S/C25H25N3O5/c1-16-5-2-3-8-21(16)28-25(33)27-19-11-9-17(10-12-19)13-23(30)26-20-7-4-6-18(14-20)22(29)15-24(31)32/h2-12,14,22,29H,13,15H2,1H3,(H,26,30)(H,31,32)(H2,27,28,33)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115175
PNG
((5-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}-[...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2nnc(SCC(O)=O)s2)cc1
Show InChI InChI=1S/C20H19N5O4S2/c1-12-4-2-3-5-15(12)22-18(29)21-14-8-6-13(7-9-14)10-16(26)23-19-24-25-20(31-19)30-11-17(27)28/h2-9H,10-11H2,1H3,(H,27,28)(H2,21,22,29)(H,23,24,26)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115180
PNG
(3-(3-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}...)
Show SMILES CC(CC(O)=O)c1cccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)c1
Show InChI InChI=1S/C26H27N3O4/c1-17-6-3-4-9-23(17)29-26(33)28-21-12-10-19(11-13-21)15-24(30)27-22-8-5-7-20(16-22)18(2)14-25(31)32/h3-13,16,18H,14-15H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115183
PNG
(3-(2-Methyl-4-{2-[4-(3-o-tolyl-ureido)-phenyl]-ace...)
Show SMILES Cc1nc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cn1CCC(O)=O
Show InChI InChI=1S/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074667
PNG
((S)-2-((S)-2-{(S)-2-[2-(4-Benzoylamino-phenyl)-ace...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C30H38N4O8/c1-17(2)14-22(28(39)33-23(16-25(36)37)29(40)34-26(18(3)4)30(41)42)32-24(35)15-19-10-12-21(13-11-19)31-27(38)20-8-6-5-7-9-20/h5-13,17-18,22-23,26H,14-16H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,34,40)(H,36,37)(H,41,42)/t22-,23-,26-/m0/s1
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n/an/a 3.25E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074665
PNG
((S)-2-((S)-3-Carboxy-2-{(S)-2-[2-(4-hydroxy-phenyl...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C23H33N3O8/c1-12(2)9-16(24-18(28)10-14-5-7-15(27)8-6-14)21(31)25-17(11-19(29)30)22(32)26-20(13(3)4)23(33)34/h5-8,12-13,16-17,20,27H,9-11H2,1-4H3,(H,24,28)(H,25,31)(H,26,32)(H,29,30)(H,33,34)/t16-,17-,20-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta7 adhesion to JY cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115179
PNG
(3-(3-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(CCC(O)=O)c2)cc1
Show InChI InChI=1S/C25H25N3O4/c1-17-5-2-3-8-22(17)28-25(32)27-20-12-9-19(10-13-20)16-23(29)26-21-7-4-6-18(15-21)11-14-24(30)31/h2-10,12-13,15H,11,14,16H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)
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n/an/a 1.14E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074662
PNG
((S)-2-((S)-2-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C24H36N4O8/c1-12(2)9-17(26-21(32)16(25)10-14-5-7-15(29)8-6-14)22(33)27-18(11-19(30)31)23(34)28-20(13(3)4)24(35)36/h5-8,12-13,16-18,20,29H,9-11,25H2,1-4H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)/t16-,17-,18-,20-/m0/s1
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n/an/a 1.26E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115184
PNG
((2-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}-t...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2nc(CC(O)=O)cs2)cc1
Show InChI InChI=1S/C21H20N4O4S/c1-13-4-2-3-5-17(13)24-20(29)22-15-8-6-14(7-9-15)10-18(26)25-21-23-16(12-30-21)11-19(27)28/h2-9,12H,10-11H2,1H3,(H,27,28)(H2,22,24,29)(H,23,25,26)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50115178
PNG
(3-(2-(1-Phenyl-vinyl)-3-{2-[4-(3-o-tolyl-ureido)-p...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(SC(=C)c2ccccc2)=NCCC(O)=O)cc1
Show InChI InChI=1S/C28H28N4O4S/c1-19-8-6-7-11-24(19)31-27(36)30-23-14-12-21(13-15-23)18-25(33)32-28(29-17-16-26(34)35)37-20(2)22-9-4-3-5-10-22/h3-15H,2,16-18H2,1H3,(H,34,35)(H,29,32,33)(H2,30,31,36)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) and VCAM-Ig fusion protein interaction


J Med Chem 45: 2988-93 (2002)


Article DOI: 10.1021/jm020054e
BindingDB Entry DOI: 10.7270/Q24J0GDJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074669
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-phenylacety...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C23H33N3O7/c1-13(2)10-16(24-18(27)11-15-8-6-5-7-9-15)21(30)25-17(12-19(28)29)22(31)26-20(14(3)4)23(32)33/h5-9,13-14,16-17,20H,10-12H2,1-4H3,(H,24,27)(H,25,30)(H,26,31)(H,28,29)(H,32,33)/t16-,17-,20-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074662
PNG
((S)-2-((S)-2-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C24H36N4O8/c1-12(2)9-17(26-21(32)16(25)10-14-5-7-15(29)8-6-14)22(33)27-18(11-19(30)31)23(34)28-20(13(3)4)24(35)36/h5-8,12-13,16-18,20,29H,9-11,25H2,1-4H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)/t16-,17-,18-,20-/m0/s1
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n/an/a 5.10E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50074668
PNG
((S)-2-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phe...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H32N4O7/c1-15(2)12-20(24(34)29-21(25(35)36)14-23(32)33)28-22(31)13-17-8-10-18(11-9-17)27-26(37)30-19-7-5-4-6-16(19)3/h4-11,15,20-21H,12-14H2,1-3H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)(H2,27,30,37)/t20-,21-/m0/s1
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n/an/a 5.90E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta7 adhesion to JY cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074670
PNG
((S)-2-{(S)-2-[(S)-2-((2S,3S)-2-Amino-3-methyl-pent...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C21H38N4O7/c1-7-12(6)16(22)20(30)24-13(8-10(2)3)18(28)23-14(9-15(26)27)19(29)25-17(11(4)5)21(31)32/h10-14,16-17H,7-9,22H2,1-6H3,(H,23,28)(H,24,30)(H,25,29)(H,26,27)(H,31,32)/t12-,13-,14-,16-,17-/m0/s1
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n/an/a 6.60E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha1-beta1 adhesion using K562 cells expressing alpha-1


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5-beta1 adhesion to K562 cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50074668
PNG
((S)-2-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phe...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H32N4O7/c1-15(2)12-20(24(34)29-21(25(35)36)14-23(32)33)28-22(31)13-17-8-10-18(11-9-17)27-26(37)30-19-7-5-4-6-16(19)3/h4-11,15,20-21H,12-14H2,1-3H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)(H2,27,30,37)/t20-,21-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaIIb-beta3 adhesion to human citreated platelets


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5-beta1 adhesion to K562 cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074668
PNG
((S)-2-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phe...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H32N4O7/c1-15(2)12-20(24(34)29-21(25(35)36)14-23(32)33)28-22(31)13-17-8-10-18(11-9-17)27-26(37)30-19-7-5-4-6-16(19)3/h4-11,15,20-21H,12-14H2,1-3H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)(H2,27,30,37)/t20-,21-/m0/s1
PDB

KEGG

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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaIIb-beta3 adhesion to human citreated platelets


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50074668
PNG
((S)-2-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phe...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H32N4O7/c1-15(2)12-20(24(34)29-21(25(35)36)14-23(32)33)28-22(31)13-17-8-10-18(11-9-17)27-26(37)30-19-7-5-4-6-16(19)3/h4-11,15,20-21H,12-14H2,1-3H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)(H2,27,30,37)/t20-,21-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5-beta1 adhesion to K562 cells


J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
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