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PubMed code 11714601

Compile data set for download or QSAR
Found 9 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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106751
PNG
(CHEMBL102299 | [1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCCCC1CC(O)=O
Show InChI InChI=1S/C29H38N4O5/c1-19(2)16-25(28(37)33-15-7-6-9-23(33)18-27(35)36)31-26(34)17-21-11-13-22(14-12-21)30-29(38)32-24-10-5-4-8-20(24)3/h4-5,8,10-14,19,23,25H,6-7,9,15-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t23?,25-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells


Bioorg Med Chem Lett 11: 3019-21 (2001)


Article DOI: 10.1016/s0960-894x(01)00613-8
BindingDB Entry DOI: 10.7270/Q2MK6C6K
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106755
PNG
(CHEMBL102339 | [1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C29H38N4O5/c1-19(2)16-25(28(37)33-14-12-22(13-15-33)18-27(35)36)31-26(34)17-21-8-10-23(11-9-21)30-29(38)32-24-7-5-4-6-20(24)3/h4-11,19,22,25H,12-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t25-/m0/s1
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n/an/a 550n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells


Bioorg Med Chem Lett 11: 3019-21 (2001)


Article DOI: 10.1016/s0960-894x(01)00613-8
BindingDB Entry DOI: 10.7270/Q2MK6C6K
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106758
PNG
(1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C28H36N4O5/c1-18(2)16-24(26(34)32-14-12-21(13-15-32)27(35)36)30-25(33)17-20-8-10-22(11-9-20)29-28(37)31-23-7-5-4-6-19(23)3/h4-11,18,21,24H,12-17H2,1-3H3,(H,30,33)(H,35,36)(H2,29,31,37)/t24-/m0/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells


Bioorg Med Chem Lett 11: 3019-21 (2001)


Article DOI: 10.1016/s0960-894x(01)00613-8
BindingDB Entry DOI: 10.7270/Q2MK6C6K
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106757
PNG
(CHEMBL102351 | [1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCCCC1C(C(O)=O)c1ccccc1
Show InChI InChI=1S/C35H42N4O5/c1-23(2)21-29(33(41)39-20-10-9-15-30(39)32(34(42)43)26-12-5-4-6-13-26)37-31(40)22-25-16-18-27(19-17-25)36-35(44)38-28-14-8-7-11-24(28)3/h4-8,11-14,16-19,23,29-30,32H,9-10,15,20-22H2,1-3H3,(H,37,40)(H,42,43)(H2,36,38,44)/t29-,30?,32?/m0/s1
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n/an/a 4.96E+3n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of VCAM-1 binding to integrin alphaV-beta3 in Jurkat cells


Bioorg Med Chem Lett 11: 3019-21 (2001)


Article DOI: 10.1016/s0960-894x(01)00613-8
BindingDB Entry DOI: 10.7270/Q2MK6C6K
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106754
PNG
(3-[1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phen...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCCC(CCC(O)=O)C1
Show InChI InChI=1S/C30H40N4O5/c1-20(2)17-26(29(38)34-16-6-8-23(19-34)12-15-28(36)37)32-27(35)18-22-10-13-24(14-11-22)31-30(39)33-25-9-5-4-7-21(25)3/h4-5,7,9-11,13-14,20,23,26H,6,8,12,15-19H2,1-3H3,(H,32,35)(H,36,37)(H2,31,33,39)/t23?,26-/m0/s1
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n/an/a 6.74E+3n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells


Bioorg Med Chem Lett 11: 3019-21 (2001)


Article DOI: 10.1016/s0960-894x(01)00613-8
BindingDB Entry DOI: 10.7270/Q2MK6C6K
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106756
PNG
(CHEMBL103992 | [1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCCC(CC(O)=O)C1
Show InChI InChI=1S/C29H38N4O5/c1-19(2)15-25(28(37)33-14-6-8-22(18-33)17-27(35)36)31-26(34)16-21-10-12-23(13-11-21)30-29(38)32-24-9-5-4-7-20(24)3/h4-5,7,9-13,19,22,25H,6,8,14-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t22?,25-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells


Bioorg Med Chem Lett 11: 3019-21 (2001)


Article DOI: 10.1016/s0960-894x(01)00613-8
BindingDB Entry DOI: 10.7270/Q2MK6C6K
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106752
PNG
(1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCCC(C1)C(O)=O
Show InChI InChI=1S/C28H36N4O5/c1-18(2)15-24(26(34)32-14-6-8-21(17-32)27(35)36)30-25(33)16-20-10-12-22(13-11-20)29-28(37)31-23-9-5-4-7-19(23)3/h4-5,7,9-13,18,21,24H,6,8,14-17H2,1-3H3,(H,30,33)(H,35,36)(H2,29,31,37)/t21?,24-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells


Bioorg Med Chem Lett 11: 3019-21 (2001)


Article DOI: 10.1016/s0960-894x(01)00613-8
BindingDB Entry DOI: 10.7270/Q2MK6C6K
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106753
PNG
(1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCCCC1C(O)=O
Show InChI InChI=1S/C28H36N4O5/c1-18(2)16-23(26(34)32-15-7-6-10-24(32)27(35)36)30-25(33)17-20-11-13-21(14-12-20)29-28(37)31-22-9-5-4-8-19(22)3/h4-5,8-9,11-14,18,23-24H,6-7,10,15-17H2,1-3H3,(H,30,33)(H,35,36)(H2,29,31,37)/t23-,24?/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells


Bioorg Med Chem Lett 11: 3019-21 (2001)


Article DOI: 10.1016/s0960-894x(01)00613-8
BindingDB Entry DOI: 10.7270/Q2MK6C6K
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50106751
PNG
(CHEMBL102299 | [1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCCCC1CC(O)=O
Show InChI InChI=1S/C29H38N4O5/c1-19(2)16-25(28(37)33-15-7-6-9-23(33)18-27(35)36)31-26(34)17-21-11-13-22(14-12-21)30-29(38)32-24-10-5-4-8-20(24)3/h4-5,8,10-14,19,23,25H,6-7,9,15-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t23?,25-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells


Bioorg Med Chem Lett 11: 3019-21 (2001)


Article DOI: 10.1016/s0960-894x(01)00613-8
BindingDB Entry DOI: 10.7270/Q2MK6C6K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%