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PubMed code 12039589

Compile data set for download or QSAR
Found 6 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))		BDBM50108227
PNG
((S)-2-[((R)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1

Bioorg Med Chem Lett 12: 1679-82 (2002)


BindingDB Entry DOI: 10.7270/Q2736Q6G
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114558
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2,...)
Show SMILES Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H22Cl2N2O4/c1-14-5-3-6-15(2)21(14)23(30)29-20(25(32)33)13-16-9-11-17(12-10-16)28-24(31)22-18(26)7-4-8-19(22)27/h3-12,20H,13H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t20-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1

Bioorg Med Chem Lett 12: 1679-82 (2002)


BindingDB Entry DOI: 10.7270/Q2736Q6G
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114569
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(1...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C28H26Cl2N2O4/c29-21-9-6-10-22(30)24(21)25(33)31-20-13-11-18(12-14-20)17-23(26(34)35)32-27(36)28(15-4-5-16-28)19-7-2-1-3-8-19/h1-3,6-14,23H,4-5,15-17H2,(H,31,33)(H,32,36)(H,34,35)/t23-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1

Bioorg Med Chem Lett 12: 1679-82 (2002)


BindingDB Entry DOI: 10.7270/Q2736Q6G
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114555
PNG
((S)-2-[(1-Phenyl-cyclopentanecarbonyl)-amino]-3-{4...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)NC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C31H29N3O4/c35-28(25-16-19-32-26-11-5-4-10-24(25)26)33-23-14-12-21(13-15-23)20-27(29(36)37)34-30(38)31(17-6-7-18-31)22-8-2-1-3-9-22/h1-5,8-16,19,27H,6-7,17-18,20H2,(H,33,35)(H,34,38)(H,36,37)/t27-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1

Bioorg Med Chem Lett 12: 1679-82 (2002)


BindingDB Entry DOI: 10.7270/Q2736Q6G
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114559
PNG
((S)-3-{4-[(Isoquinoline-1-carbonyl)-amino]-phenyl}...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2nccc3ccccc23)cc1)NC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C31H29N3O4/c35-28(27-25-11-5-4-8-22(25)16-19-32-27)33-24-14-12-21(13-15-24)20-26(29(36)37)34-30(38)31(17-6-7-18-31)23-9-2-1-3-10-23/h1-5,8-16,19,26H,6-7,17-18,20H2,(H,33,35)(H,34,38)(H,36,37)/t26-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1

Bioorg Med Chem Lett 12: 1679-82 (2002)


BindingDB Entry DOI: 10.7270/Q2736Q6G
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50114570
PNG
((S)-3-{4-[(2-Phenoxy-pyridine-3-carbonyl)-amino]-p...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cccnc2Oc2ccccc2)cc1)NC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C33H31N3O5/c37-29(27-14-9-21-34-30(27)41-26-12-5-2-6-13-26)35-25-17-15-23(16-18-25)22-28(31(38)39)36-32(40)33(19-7-8-20-33)24-10-3-1-4-11-24/h1-6,9-18,21,28H,7-8,19-20,22H2,(H,35,37)(H,36,40)(H,38,39)/t28-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1

Bioorg Med Chem Lett 12: 1679-82 (2002)


BindingDB Entry DOI: 10.7270/Q2736Q6G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%