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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'skerker' and Initial = 'p'   
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 α4β7


(Homo sapiens (Human))
BDBM50374929
PNG
(CHEMBL402364)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1cccc2ccccc12
Show InChI InChI=1S/C23H15N3O3/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,24H,(H,25,27,29)/b18-12-
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n/an/a 60n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374925
PNG
(CHEMBL272367)
Show SMILES Cn1cc(\C=C2\C(=O)NC(=O)N(C2=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H17N3O3/c1-26-14-16(18-10-4-5-11-20(18)26)13-19-22(28)25-24(30)27(23(19)29)21-12-6-8-15-7-2-3-9-17(15)21/h2-14H,1H3,(H,25,28,30)/b19-13-
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n/an/a 180n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374930
PNG
(CHEMBL257458)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1ccccc1-c1ccccc1
Show InChI InChI=1S/C25H17N3O3/c29-23-20(14-17-15-26-21-12-6-4-10-18(17)21)24(30)28(25(31)27-23)22-13-7-5-11-19(22)16-8-2-1-3-9-16/h1-15,26H,(H,27,29,31)/b20-14-
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n/an/a 260n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374933
PNG
(CHEMBL402647)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1ccccc1
Show InChI InChI=1S/C19H13N3O3/c23-17-15(10-12-11-20-16-9-5-4-8-14(12)16)18(24)22(19(25)21-17)13-6-2-1-3-7-13/h1-11,20H,(H,21,23,25)/b15-10-
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n/an/a 900n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374928
PNG
(CHEMBL404714)
Show SMILES Clc1ccc(cc1)N1C(=O)NC(=O)\C(=C\c2ccccc2)C1=O
Show InChI InChI=1S/C17H11ClN2O3/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)/b14-10-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374935
PNG
(CHEMBL271052)
Show SMILES O=C1NC(=O)\C(=C\c2ccco2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C15H10N2O4/c18-13-12(9-11-7-4-8-21-11)14(19)17(15(20)16-13)10-5-2-1-3-6-10/h1-9H,(H,16,18,20)/b12-9-
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n/an/a 1.30E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374927
PNG
(CHEMBL255836)
Show SMILES FC(F)(F)c1ccc(\C=C2\C(=O)NC(=O)N(C2=O)c2ccccc2)cc1
Show InChI InChI=1S/C18H11F3N2O3/c19-18(20,21)12-8-6-11(7-9-12)10-14-15(24)22-17(26)23(16(14)25)13-4-2-1-3-5-13/h1-10H,(H,22,24,26)/b14-10-
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n/an/a 1.30E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374926
PNG
(CHEMBL272366)
Show SMILES Clc1cc(Cl)cc(c1)N1C(=O)NC(=O)\C(=C\c2ccccc2)C1=O
Show InChI InChI=1S/C17H10Cl2N2O3/c18-11-7-12(19)9-13(8-11)21-16(23)14(15(22)20-17(21)24)6-10-4-2-1-3-5-10/h1-9H,(H,20,22,24)/b14-6-
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n/an/a 1.60E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374923
PNG
(CHEMBL255561)
Show SMILES O=C1NC(=O)\C(=C\c2ccccc2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C17H12N2O3/c20-15-14(11-12-7-3-1-4-8-12)16(21)19(17(22)18-15)13-9-5-2-6-10-13/h1-11H,(H,18,20,22)/b14-11-
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n/an/a 2.20E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374934
PNG
(CHEMBL271051)
Show SMILES Cn1cc(\C=C2\C(=O)NC(=O)N(C2=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C20H15N3O3/c1-22-12-13(15-9-5-6-10-17(15)22)11-16-18(24)21-20(26)23(19(16)25)14-7-3-2-4-8-14/h2-12H,1H3,(H,21,24,26)/b16-11-
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n/an/a 4.10E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374924
PNG
(CHEMBL406677)
Show SMILES CN1C(=O)N(C(=O)\C(=C/c2c[nH]c3ccccc23)C1=O)c1cccc2ccccc12
Show InChI InChI=1S/C24H17N3O3/c1-26-22(28)19(13-16-14-25-20-11-5-4-9-17(16)20)23(29)27(24(26)30)21-12-6-8-15-7-2-3-10-18(15)21/h2-14,25H,1H3/b19-13-
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n/an/a 5.50E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374936
PNG
(CHEMBL402795)
Show SMILES O=C(\C=C\c1ccccc1)/C=C1/C(=O)NC(=O)N(C1=O)c1ccccc1
Show InChI InChI=1S/C20H14N2O4/c23-16(12-11-14-7-3-1-4-8-14)13-17-18(24)21-20(26)22(19(17)25)15-9-5-2-6-10-15/h1-13H,(H,21,24,26)/b12-11+,17-13-
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n/an/a 8.60E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374932
PNG
(CHEMBL271050)
Show SMILES O=C1NC(=O)\C(=C\c2cc3ccccc3[nH]2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C19H13N3O3/c23-17-15(11-13-10-12-6-4-5-9-16(12)20-13)18(24)22(19(25)21-17)14-7-2-1-3-8-14/h1-11,20H,(H,21,23,25)/b15-11-
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n/an/a 1.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50374929
PNG
(CHEMBL402364)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1cccc2ccccc12
Show InChI InChI=1S/C23H15N3O3/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,24H,(H,25,27,29)/b18-12-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-5-beta-1-fibronectin interaction


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50374935
PNG
(CHEMBL271052)
Show SMILES O=C1NC(=O)\C(=C\c2ccco2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C15H10N2O4/c18-13-12(9-11-7-4-8-21-11)14(19)17(15(20)16-13)10-5-2-1-3-6-10/h1-9H,(H,16,18,20)/b12-9-
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Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-5-beta-1-fibronectin interaction


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374931
PNG
(CHEMBL402126)
Show SMILES CC(C)(C)N1C(=O)NC(=O)\C(=C\c2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C17H17N3O3/c1-17(2,3)20-15(22)12(14(21)19-16(20)23)8-10-9-18-13-7-5-4-6-11(10)13/h4-9,18H,1-3H3,(H,19,21,23)/b12-8-
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Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50374930
PNG
(CHEMBL257458)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1ccccc1-c1ccccc1
Show InChI InChI=1S/C25H17N3O3/c29-23-20(14-17-15-26-21-12-6-4-10-18(17)21)24(30)28(25(31)27-23)22-13-7-5-11-19(22)16-8-2-1-3-9-16/h1-15,26H,(H,27,29,31)/b20-14-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-4-beta-1-VCAM interaction


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50374930
PNG
(CHEMBL257458)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1ccccc1-c1ccccc1
Show InChI InChI=1S/C25H17N3O3/c29-23-20(14-17-15-26-21-12-6-4-10-18(17)21)24(30)28(25(31)27-23)22-13-7-5-11-19(22)16-8-2-1-3-9-16/h1-15,26H,(H,27,29,31)/b20-14-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-5-beta-1-fibronectin interaction


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50374935
PNG
(CHEMBL271052)
Show SMILES O=C1NC(=O)\C(=C\c2ccco2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C15H10N2O4/c18-13-12(9-11-7-4-8-21-11)14(19)17(15(20)16-13)10-5-2-1-3-6-10/h1-9H,(H,16,18,20)/b12-9-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-4-beta-1-VCAM interaction


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50374929
PNG
(CHEMBL402364)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1cccc2ccccc12
Show InChI InChI=1S/C23H15N3O3/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,24H,(H,25,27,29)/b18-12-
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-4-beta-1-VCAM interaction


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair