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PubMed code 11844701

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrin alpha-4/beta-1


(Homo sapiens (Human))		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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MCE
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells

Bioorg Med Chem Lett 12: 685-8 (2002)


BindingDB Entry DOI: 10.7270/Q2TD9ZM8
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50105400
PNG
((S)-2-{[(S)-2-(3,4-Dimethoxy-benzenesulfonyl)-1,2,...)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(O)=O
Show InChI InChI=1S/C24H30N2O7S/c1-4-5-10-19(24(28)29)25-23(27)20-13-16-8-6-7-9-17(16)15-26(20)34(30,31)18-11-12-21(32-2)22(14-18)33-3/h6-9,11-12,14,19-20H,4-5,10,13,15H2,1-3H3,(H,25,27)(H,28,29)/t19-,20-/m0/s1
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n/an/a 0.530n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells

Bioorg Med Chem Lett 12: 685-8 (2002)


BindingDB Entry DOI: 10.7270/Q2TD9ZM8
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110101
PNG
(3-[2-(Cyclohexyl-{2-[4-(3-o-tolyl-ureido)-phenyl]-...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(CC(=O)NC(CC(O)=O)c2ccccc2)C2CCCCC2)cc1
Show InChI InChI=1S/C33H38N4O5/c1-23-10-8-9-15-28(23)36-33(42)34-26-18-16-24(17-19-26)20-31(39)37(27-13-6-3-7-14-27)22-30(38)35-29(21-32(40)41)25-11-4-2-5-12-25/h2,4-5,8-12,15-19,27,29H,3,6-7,13-14,20-22H2,1H3,(H,35,38)(H,40,41)(H2,34,36,42)
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells

Bioorg Med Chem Lett 12: 685-8 (2002)


BindingDB Entry DOI: 10.7270/Q2TD9ZM8
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110102
PNG
(CHEMBL161826 | x(S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C29H24Cl2N2O5S/c30-24-15-25(31)17-26(16-24)39(37,38)32-18-20-8-12-23(13-9-20)28(34)33-27(29(35)36)14-19-6-10-22(11-7-19)21-4-2-1-3-5-21/h1-13,15-17,27,32H,14,18H2,(H,33,34)(H,35,36)/t27-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells

Bioorg Med Chem Lett 12: 685-8 (2002)


BindingDB Entry DOI: 10.7270/Q2TD9ZM8
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50110103
PNG
((S)-3-Phenyl-2-[(1-phenyl-4-{2-[4-(3-o-tolyl-ureid...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)C2CCC(CC2)(C(=O)N[C@@H](Cc2ccccc2)C(O)=O)c2ccccc2)cc1 |wU:27.28,(.38,-9.34,;.38,-7.8,;-.95,-7.03,;-.95,-5.49,;.38,-4.72,;1.73,-5.49,;1.73,-7.03,;3.06,-7.8,;4.39,-7.03,;4.39,-5.49,;5.72,-7.8,;7.05,-7.03,;8.4,-7.8,;9.73,-7.03,;9.73,-5.49,;11.06,-4.71,;12.4,-5.48,;12.4,-7.02,;13.73,-4.7,;15.06,-5.48,;16.39,-4.71,;16.39,-3.17,;15.06,-2.4,;13.72,-3.17,;17.72,-2.4,;17.76,-3.76,;19.05,-3.17,;20.39,-2.4,;20.39,-.86,;21.73,-.09,;23.05,-.87,;24.39,-.1,;24.39,1.44,;23.04,2.21,;21.72,1.44,;21.73,-3.17,;21.73,-4.72,;23.06,-2.41,;15.99,-1.68,;17.09,-.57,;16.67,.93,;15.17,1.32,;14.08,.2,;14.5,-1.28,;8.38,-4.72,;7.05,-5.49,)|
Show InChI InChI=1S/C38H39N3O5/c1-26-10-8-9-15-32(26)41-37(46)39-31-18-16-28(17-19-31)25-34(42)29-20-22-38(23-21-29,30-13-6-3-7-14-30)36(45)40-33(35(43)44)24-27-11-4-2-5-12-27/h2-19,29,33H,20-25H2,1H3,(H,40,45)(H,43,44)(H2,39,41,46)/t29?,33-,38?/m0/s1
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PubMed
n/an/a 8.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells

Bioorg Med Chem Lett 12: 685-8 (2002)


BindingDB Entry DOI: 10.7270/Q2TD9ZM8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%