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Compile Data Set for Download or QSAR

Found 5 hits of ec50 for UniProtKB: P05556   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50021393
PNG
(CHEMBL3289604)
Show SMILES [O-]C(=O)C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(CC(O)=O)CC2=O)cc1
Show InChI InChI=1S/C13H15N3O4.C2HF3O2/c14-7-8-1-3-9(4-2-8)15-13(20)16-10(5-11(16)17)6-12(18)19;3-2(4,5)1(6)7/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19);(H,6,7)
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Article
PubMed
n/an/an/an/a 12n/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Agonist activity at alpha5beta1 integrin in human K562 cells assessed as increase of fibronectin-mediated cell adhesion after 30 mins by fluorescence...


Eur J Med Chem 83: 284-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.041
BindingDB Entry DOI: 10.7270/Q2S75HWX
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50021395
PNG
(CHEMBL3289606)
Show SMILES [O-]C(=O)C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2[C@@H](CC2=O)C(O)=O)cc1
Show InChI InChI=1S/C12H13N3O4.C2HF3O2/c13-6-7-1-3-8(4-2-7)14-12(19)15-9(11(17)18)5-10(15)16;3-2(4,5)1(6)7/h1-4,9H,5-6,13H2,(H,14,19)(H,17,18);(H,6,7)/t9-;/m0./s1
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Article
PubMed
n/an/an/an/a 365n/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Agonist activity at alpha5beta1 integrin in human K562 cells assessed as increase of fibronectin-mediated cell adhesion after 30 mins by fluorescence...


Eur J Med Chem 83: 284-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.041
BindingDB Entry DOI: 10.7270/Q2S75HWX
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50021394
PNG
(CHEMBL3289605)
Show SMILES [O-]C(=O)C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(CC(=O)NCC(O)=O)CC2=O)cc1
Show InChI InChI=1S/C15H18N4O5.C2HF3O2/c16-7-9-1-3-10(4-2-9)18-15(24)19-11(6-13(19)21)5-12(20)17-8-14(22)23;3-2(4,5)1(6)7/h1-4,11H,5-8,16H2,(H,17,20)(H,18,24)(H,22,23);(H,6,7)
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Article
PubMed
n/an/an/an/a 763n/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Agonist activity at alpha5beta1 integrin in human K562 cells assessed as increase of fibronectin-mediated cell adhesion after 30 mins by fluorescence...


Eur J Med Chem 83: 284-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.041
BindingDB Entry DOI: 10.7270/Q2S75HWX
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50139204
PNG
(3-[4-(3-Guanidino-benzoylamino)-phenylsulfanyl]-3-...)
Show SMILES NC(N)=Nc1cccc(c1)C(=O)Nc1ccc(SC(CC(O)=O)c2cccnc2)cc1
Show InChI InChI=1S/C22H21N5O3S/c23-22(24)27-17-5-1-3-14(11-17)21(30)26-16-6-8-18(9-7-16)31-19(12-20(28)29)15-4-2-10-25-13-15/h1-11,13,19H,12H2,(H,26,30)(H,28,29)(H4,23,24,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Nerviano

Curated by ChEMBL


Assay Description
K562 cell adhesion via integrin alpha5-beta1 to fibrinogen


Bioorg Med Chem Lett 14: 657-61 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.045
BindingDB Entry DOI: 10.7270/Q2RV0N4Q
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139204
PNG
(3-[4-(3-Guanidino-benzoylamino)-phenylsulfanyl]-3-...)
Show SMILES NC(N)=Nc1cccc(c1)C(=O)Nc1ccc(SC(CC(O)=O)c2cccnc2)cc1
Show InChI InChI=1S/C22H21N5O3S/c23-22(24)27-17-5-1-3-14(11-17)21(30)26-16-6-8-18(9-7-16)31-19(12-20(28)29)15-4-2-10-25-13-15/h1-11,13,19H,12H2,(H,26,30)(H,28,29)(H4,23,24,27)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
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Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Nerviano

Curated by ChEMBL


Assay Description
CEMD9 cell adhesion via integrin alpha4-beta1 to VCAM1


Bioorg Med Chem Lett 14: 657-61 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.045
BindingDB Entry DOI: 10.7270/Q2RV0N4Q
More data for this
Ligand-Target Pair