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PubMed code 22575869

Compile data set for download or QSAR
Found 61 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
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50383866
PNG
(CHEMBL2031174)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1
Show InChI InChI=1S/C23H31N5O3/c1-31-21-9-7-18(15-25-21)20(14-22(29)30)28-13-12-27(16-28)11-3-5-19-8-6-17-4-2-10-24-23(17)26-19/h6-9,15,20H,2-5,10-14,16H2,1H3,(H,24,26)(H,29,30)/t20-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50383861
PNG
(CHEMBL2031160)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N3O4/c27-20-4-1-5-21(28)23(20)25(32)31-22(26(33)34)15-16-6-10-19(11-7-16)35-14-12-18-9-8-17-3-2-13-29-24(17)30-18/h1,4-11,22H,2-3,12-15H2,(H,29,30)(H,31,32)(H,33,34)/t22-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383862
PNG
(CHEMBL2031168)
Show SMILES CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(O)=O)cc3)ccc12
Show InChI InChI=1S/C26H26Cl2N4O4/c1-32-13-12-29-24-22(32)10-7-17(30-24)11-14-36-18-8-5-16(6-9-18)15-21(26(34)35)31-25(33)23-19(27)3-2-4-20(23)28/h2-10,21H,11-15H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383865
PNG
(CHEMBL2031169)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2ccc3OCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H23Cl2N3O5/c26-18-2-1-3-19(27)22(18)24(31)30-20(25(32)33)14-15-4-7-17(8-5-15)34-12-10-16-6-9-21-23(29-16)28-11-13-35-21/h1-9,20H,10-14H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383861
PNG
(CHEMBL2031160)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N3O4/c27-20-4-1-5-21(28)23(20)25(32)31-22(26(33)34)15-16-6-10-19(11-7-16)35-14-12-18-9-8-17-3-2-13-29-24(17)30-18/h1,4-11,22H,2-3,12-15H2,(H,29,30)(H,31,32)(H,33,34)/t22-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-04...


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383863
PNG
(CHEMBL2031162)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)23(19)25(34)32-21(26(35)36)13-15-6-9-17(10-7-15)30-22(33)14-18-11-8-16-3-2-12-29-24(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383875
PNG
(CHEMBL2031172)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2cccc(NCC3CC3)n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H27Cl2N3O4/c28-21-4-2-5-22(29)25(21)26(33)32-23(27(34)35)15-17-9-11-20(12-10-17)36-14-13-19-3-1-6-24(31-19)30-16-18-7-8-18/h1-6,9-12,18,23H,7-8,13-16H2,(H,30,31)(H,32,33)(H,34,35)/t23-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383864
PNG
(CHEMBL2031163)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C(=O)NCc1ccc2CCCNc2n1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)22(19)25(34)32-21(26(35)36)13-15-6-8-17(9-7-15)24(33)30-14-18-11-10-16-3-2-12-29-23(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383786
PNG
(CHEMBL2030807)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C24H23Cl2N3O4/c1-27-21-7-2-4-16(28-21)12-13-33-17-10-8-15(9-11-17)14-20(24(31)32)29-23(30)22-18(25)5-3-6-19(22)26/h2-11,20H,12-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50383786
PNG
(CHEMBL2030807)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C24H23Cl2N3O4/c1-27-21-7-2-4-16(28-21)12-13-33-17-10-8-15(9-11-17)14-20(24(31)32)29-23(30)22-18(25)5-3-6-19(22)26/h2-11,20H,12-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383871
PNG
(CHEMBL2031164)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl2N4O4/c26-17-4-3-5-18(27)22(17)23(32)29-21(24(33)34)14-15-8-10-16(11-9-15)35-13-12-28-25-30-19-6-1-2-7-20(19)31-25/h1-11,21H,12-14H2,(H,29,32)(H,33,34)(H2,28,30,31)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383809
PNG
(CHEMBL2030963)
Show SMILES CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C25H25Cl2N3O3/c1-28-22-10-3-7-18(29-22)6-2-5-16-11-13-17(14-12-16)15-21(25(32)33)30-24(31)23-19(26)8-4-9-20(23)27/h3-4,7-14,21H,2,5-6,15H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383877
PNG
(CHEMBL2031170)
Show SMILES Nc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C23H21Cl2N3O4/c24-17-4-2-5-18(25)21(17)22(29)28-19(23(30)31)13-14-7-9-16(10-8-14)32-12-11-15-3-1-6-20(26)27-15/h1-10,19H,11-13H2,(H2,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383865
PNG
(CHEMBL2031169)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2ccc3OCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H23Cl2N3O5/c26-18-2-1-3-19(27)22(18)24(31)30-20(25(32)33)14-15-4-7-17(8-5-15)34-12-10-16-6-9-21-23(29-16)28-11-13-35-21/h1-9,20H,10-14H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383779
PNG
(CHEMBL2030815)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C24H23Cl2N3O4/c25-18-5-3-6-19(26)22(18)23(30)29-20(24(31)32)15-16-8-10-17(11-9-16)33-14-4-13-28-21-7-1-2-12-27-21/h1-3,5-12,20H,4,13-15H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50383865
PNG
(CHEMBL2031169)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2ccc3OCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H23Cl2N3O5/c26-18-2-1-3-19(27)22(18)24(31)30-20(25(32)33)14-15-4-7-17(8-5-15)34-12-10-16-6-9-21-23(29-16)28-11-13-35-21/h1-9,20H,10-14H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50383862
PNG
(CHEMBL2031168)
Show SMILES CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(O)=O)cc3)ccc12
Show InChI InChI=1S/C26H26Cl2N4O4/c1-32-13-12-29-24-22(32)10-7-17(30-24)11-14-36-18-8-5-16(6-9-18)15-21(26(34)35)31-25(33)23-19(27)3-2-4-20(23)28/h2-10,21H,11-15H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383869
PNG
(CHEMBL2031158)
Show SMILES OC(=O)[C@H](Cc1ccc(CCCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H25Cl2N3O3/c26-19-7-5-8-20(27)23(19)24(31)30-21(25(32)33)16-18-12-10-17(11-13-18)6-1-3-14-28-22-9-2-4-15-29-22/h2,4-5,7-13,15,21H,1,3,6,14,16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383861
PNG
(CHEMBL2031160)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N3O4/c27-20-4-1-5-21(28)23(20)25(32)31-22(26(33)34)15-16-6-10-19(11-7-16)35-14-12-18-9-8-17-3-2-13-29-24(17)30-18/h1,4-11,22H,2-3,12-15H2,(H,29,30)(H,31,32)(H,33,34)/t22-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of 630 uM human serum albumin


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383809
PNG
(CHEMBL2030963)
Show SMILES CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C25H25Cl2N3O3/c1-28-22-10-3-7-18(29-22)6-2-5-16-11-13-17(14-12-16)15-21(25(32)33)30-24(31)23-19(26)8-4-9-20(23)27/h3-4,7-14,21H,2,5-6,15H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50383863
PNG
(CHEMBL2031162)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)23(19)25(34)32-21(26(35)36)13-15-6-9-17(10-7-15)30-22(33)14-18-11-8-16-3-2-12-29-24(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383867
PNG
(CHEMBL2031156)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H25Cl2N3O4/c26-19-6-5-7-20(27)23(19)24(31)30-21(25(32)33)16-17-9-11-18(12-10-17)34-15-4-3-14-29-22-8-1-2-13-28-22/h1-2,5-13,21H,3-4,14-16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383868
PNG
(CHEMBL2031157)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C#CCCNc1ccccn1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H21Cl2N3O3/c26-19-7-5-8-20(27)23(19)24(31)30-21(25(32)33)16-18-12-10-17(11-13-18)6-1-3-14-28-22-9-2-4-15-29-22/h2,4-5,7-13,15,21H,3,14,16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
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n/an/a 69n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383781
PNG
(CHEMBL2030813)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C23H21Cl2N3O4/c24-17-4-3-5-18(25)21(17)22(29)28-19(23(30)31)14-15-7-9-16(10-8-15)32-13-12-27-20-6-1-2-11-26-20/h1-11,19H,12-14H2,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
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n/an/a 82n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383876
PNG
(CHEMBL2031173)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H29Cl2N3O4/c29-22-8-4-9-23(30)26(22)27(34)33-24(28(35)36)17-18-11-13-21(14-12-18)37-16-15-20-7-3-10-25(32-20)31-19-5-1-2-6-19/h3-4,7-14,19,24H,1-2,5-6,15-17H2,(H,31,32)(H,33,34)(H,35,36)/t24-/m0/s1
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n/an/a 83n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383863
PNG
(CHEMBL2031162)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)23(19)25(34)32-21(26(35)36)13-15-6-9-17(10-7-15)30-22(33)14-18-11-8-16-3-2-12-29-24(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1
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n/an/a 84n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50383779
PNG
(CHEMBL2030815)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C24H23Cl2N3O4/c25-18-5-3-6-19(26)22(18)23(30)29-20(24(31)32)15-16-8-10-17(11-9-16)33-14-4-13-28-21-7-1-2-12-27-21/h1-3,5-12,20H,4,13-15H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
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n/an/a 84n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383786
PNG
(CHEMBL2030807)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C24H23Cl2N3O4/c1-27-21-7-2-4-16(28-21)12-13-33-17-10-8-15(9-11-17)14-20(24(31)32)29-23(30)22-18(25)5-3-6-19(22)26/h2-11,20H,12-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
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n/an/a 97n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-04...


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383779
PNG
(CHEMBL2030815)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C24H23Cl2N3O4/c25-18-5-3-6-19(26)22(18)23(30)29-20(24(31)32)15-16-8-10-17(11-9-16)33-14-4-13-28-21-7-1-2-12-27-21/h1-3,5-12,20H,4,13-15H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383864
PNG
(CHEMBL2031163)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C(=O)NCc1ccc2CCCNc2n1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)22(19)25(34)32-21(26(35)36)13-15-6-8-17(9-7-15)24(33)30-14-18-11-10-16-3-2-12-29-23(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383865
PNG
(CHEMBL2031169)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2ccc3OCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H23Cl2N3O5/c26-18-2-1-3-19(27)22(18)24(31)30-20(25(32)33)14-15-4-7-17(8-5-15)34-12-10-16-6-9-21-23(29-16)28-11-13-35-21/h1-9,20H,10-14H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-04...


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383860
PNG
(CHEMBL2031171)
Show SMILES CN(C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C25H25Cl2N3O4/c1-30(2)22-8-3-5-17(28-22)13-14-34-18-11-9-16(10-12-18)15-21(25(32)33)29-24(31)23-19(26)6-4-7-20(23)27/h3-12,21H,13-15H2,1-2H3,(H,29,31)(H,32,33)/t21-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383873
PNG
(CHEMBL2031166)
Show SMILES NC(=O)NCCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C20H21Cl2N3O5/c21-14-3-1-4-15(22)17(14)18(26)25-16(19(27)28)11-12-5-7-13(8-6-12)30-10-2-9-24-20(23)29/h1,3-8,16H,2,9-11H2,(H,25,26)(H,27,28)(H3,23,24,29)/t16-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383862
PNG
(CHEMBL2031168)
Show SMILES CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(O)=O)cc3)ccc12
Show InChI InChI=1S/C26H26Cl2N4O4/c1-32-13-12-29-24-22(32)10-7-17(30-24)11-14-36-18-8-5-16(6-9-18)15-21(26(34)35)31-25(33)23-19(27)3-2-4-20(23)28/h2-10,21H,11-15H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-04...


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383871
PNG
(CHEMBL2031164)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl2N4O4/c26-17-4-3-5-18(27)22(17)23(32)29-21(24(33)34)14-15-8-10-16(11-9-15)35-13-12-28-25-30-19-6-1-2-7-20(19)31-25/h1-11,21H,12-14H2,(H,29,32)(H,33,34)(H2,28,30,31)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50217434
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzoyl...)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C2)C(=O)OCc2ccccc2)C(O)=O)c(C)c1
Show InChI InChI=1S/C33H39N5O7/c1-21-13-22(2)30(23(3)14-21)31(40)37-27(32(41)42)17-36-29(39)20-44-26-15-25(16-35-28-11-7-8-12-34-28)38(18-26)33(43)45-19-24-9-5-4-6-10-24/h4-14,25-27H,15-20H2,1-3H3,(H,34,35)(H,36,39)(H,37,40)(H,41,42)/t25-,26+,27-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-04...


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383863
PNG
(CHEMBL2031162)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)23(19)25(34)32-21(26(35)36)13-15-6-9-17(10-7-15)30-22(33)14-18-11-8-16-3-2-12-29-24(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1
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n/an/a 210n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-04...


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383870
PNG
(CHEMBL2031159)
Show SMILES CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C24H23Cl2N3O4/c1-27-21-7-2-4-17(28-21)14-33-13-16-10-8-15(9-11-16)12-20(24(31)32)29-23(30)22-18(25)5-3-6-19(22)26/h2-11,20H,12-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383876
PNG
(CHEMBL2031173)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H29Cl2N3O4/c29-22-8-4-9-23(30)26(22)27(34)33-24(28(35)36)17-18-11-13-21(14-12-18)37-16-15-20-7-3-10-25(32-20)31-19-5-1-2-6-19/h3-4,7-14,19,24H,1-2,5-6,15-17H2,(H,31,32)(H,33,34)(H,35,36)/t24-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50383864
PNG
(CHEMBL2031163)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C(=O)NCc1ccc2CCCNc2n1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)22(19)25(34)32-21(26(35)36)13-15-6-8-17(9-7-15)24(33)30-14-18-11-10-16-3-2-12-29-23(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383874
PNG
(CHEMBL2031167)
Show SMILES CN1CC(CCCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C1
Show InChI InChI=1S/C23H26Cl2N2O4/c1-27-13-16(14-27)4-3-11-31-17-9-7-15(8-10-17)12-20(23(29)30)26-22(28)21-18(24)5-2-6-19(21)25/h2,5-10,16,20H,3-4,11-14H2,1H3,(H,26,28)(H,29,30)/t20-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383859
PNG
(CHEMBL2031161)
Show SMILES OC(=O)[C@H](Cc1ccc(CCCc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H27Cl2N3O3/c28-21-7-2-8-22(29)24(21)26(33)32-23(27(34)35)16-18-11-9-17(10-12-18)4-1-6-20-14-13-19-5-3-15-30-25(19)31-20/h2,7-14,23H,1,3-6,15-16H2,(H,30,31)(H,32,33)(H,34,35)/t23-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of 630 uM human serum albumin


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50217434
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzoyl...)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C2)C(=O)OCc2ccccc2)C(O)=O)c(C)c1
Show InChI InChI=1S/C33H39N5O7/c1-21-13-22(2)30(23(3)14-21)31(40)37-27(32(41)42)17-36-29(39)20-44-26-15-25(16-35-28-11-7-8-12-34-28)38(18-26)33(43)45-19-24-9-5-4-6-10-24/h4-14,25-27H,15-20H2,1-3H3,(H,34,35)(H,36,39)(H,37,40)(H,41,42)/t25-,26+,27-/m0/s1
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n/an/a 586n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383779
PNG
(CHEMBL2030815)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C24H23Cl2N3O4/c25-18-5-3-6-19(26)22(18)23(30)29-20(24(31)32)15-16-8-10-17(11-9-16)33-14-4-13-28-21-7-1-2-12-27-21/h1-3,5-12,20H,4,13-15H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-04...


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383867
PNG
(CHEMBL2031156)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H25Cl2N3O4/c26-19-6-5-7-20(27)23(19)24(31)30-21(25(32)33)16-17-9-11-18(12-10-17)34-15-4-3-14-29-22-8-1-2-13-28-22/h1-2,5-13,21H,3-4,14-16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
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n/an/a 710n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383872
PNG
(CHEMBL2031165)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H21Cl2N3O4S/c26-17-4-3-5-18(27)22(17)23(31)29-20(24(32)33)14-15-8-10-16(11-9-15)34-13-12-28-25-30-19-6-1-2-7-21(19)35-25/h1-11,20H,12-14H2,(H,28,30)(H,29,31)(H,32,33)/t20-/m0/s1
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n/an/a 970n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383869
PNG
(CHEMBL2031158)
Show SMILES OC(=O)[C@H](Cc1ccc(CCCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H25Cl2N3O3/c26-19-7-5-8-20(27)23(19)24(31)30-21(25(32)33)16-18-12-10-17(11-13-18)6-1-3-14-28-22-9-2-4-15-29-22/h2,4-5,7-13,15,21H,1,3,6,14,16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50217434
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzoyl...)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C2)C(=O)OCc2ccccc2)C(O)=O)c(C)c1
Show InChI InChI=1S/C33H39N5O7/c1-21-13-22(2)30(23(3)14-21)31(40)37-27(32(41)42)17-36-29(39)20-44-26-15-25(16-35-28-11-7-8-12-34-28)38(18-26)33(43)45-19-24-9-5-4-6-10-24/h4-14,25-27H,15-20H2,1-3H3,(H,34,35)(H,36,39)(H,37,40)(H,41,42)/t25-,26+,27-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383864
PNG
(CHEMBL2031163)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C(=O)NCc1ccc2CCCNc2n1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H24Cl2N4O4/c27-19-4-1-5-20(28)22(19)25(34)32-21(26(35)36)13-15-6-8-17(9-7-15)24(33)30-14-18-11-10-16-3-2-12-29-23(16)31-18/h1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t21-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-04...


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383870
PNG
(CHEMBL2031159)
Show SMILES CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C24H23Cl2N3O4/c1-27-21-7-2-4-17(28-21)14-33-13-16-10-8-15(9-11-16)12-20(24(31)32)29-23(30)22-18(25)5-3-6-19(22)26/h2-11,20H,12-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383868
PNG
(CHEMBL2031157)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C#CCCNc1ccccn1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H21Cl2N3O3/c26-19-7-5-8-20(27)23(19)24(31)30-21(25(32)33)16-18-12-10-17(11-13-18)6-1-3-14-28-22-9-2-4-15-29-22/h2,4-5,7-13,15,21H,3,14,16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383866
PNG
(CHEMBL2031174)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1
Show InChI InChI=1S/C23H31N5O3/c1-31-21-9-7-18(15-25-21)20(14-22(29)30)28-13-12-27(16-28)11-3-5-19-8-6-17-4-2-10-24-23(17)26-19/h6-9,15,20H,2-5,10-14,16H2,1H3,(H,24,26)(H,29,30)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-04...


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383872
PNG
(CHEMBL2031165)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H21Cl2N3O4S/c26-17-4-3-5-18(27)22(17)23(31)29-20(24(32)33)14-15-8-10-16(11-9-15)34-13-12-28-25-30-19-6-1-2-7-21(19)35-25/h1-11,20H,12-14H2,(H,28,30)(H,29,31)(H,32,33)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383781
PNG
(CHEMBL2030813)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C23H21Cl2N3O4/c24-17-4-3-5-18(25)21(17)22(29)28-19(23(30)31)14-15-7-9-16(10-8-15)32-13-12-27-20-6-1-2-11-26-20/h1-11,19H,12-14H2,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383860
PNG
(CHEMBL2031171)
Show SMILES CN(C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C25H25Cl2N3O4/c1-30(2)22-8-3-5-17(28-22)13-14-34-18-11-9-16(10-12-18)15-21(25(32)33)29-24(31)23-19(26)6-4-7-20(23)27/h3-12,21H,13-15H2,1-2H3,(H,29,31)(H,32,33)/t21-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383866
PNG
(CHEMBL2031174)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1
Show InChI InChI=1S/C23H31N5O3/c1-31-21-9-7-18(15-25-21)20(14-22(29)30)28-13-12-27(16-28)11-3-5-19-8-6-17-4-2-10-24-23(17)26-19/h6-9,15,20H,2-5,10-14,16H2,1H3,(H,24,26)(H,29,30)/t20-/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383873
PNG
(CHEMBL2031166)
Show SMILES NC(=O)NCCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C20H21Cl2N3O5/c21-14-3-1-4-15(22)17(14)18(26)25-16(19(27)28)11-12-5-7-13(8-6-12)30-10-2-9-24-20(23)29/h1,3-8,16H,2,9-11H2,(H,25,26)(H,27,28)(H3,23,24,29)/t16-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50383862
PNG
(CHEMBL2031168)
Show SMILES CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(O)=O)cc3)ccc12
Show InChI InChI=1S/C26H26Cl2N4O4/c1-32-13-12-29-24-22(32)10-7-17(30-24)11-14-36-18-8-5-16(6-9-18)15-21(26(34)35)31-25(33)23-19(27)3-2-4-20(23)28/h2-10,21H,11-15H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t21-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha2b beta3


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50383859
PNG
(CHEMBL2031161)
Show SMILES OC(=O)[C@H](Cc1ccc(CCCc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H27Cl2N3O3/c28-21-7-2-8-22(29)24(21)26(33)32-23(27(34)35)16-18-11-9-17(10-12-18)4-1-6-20-14-13-19-5-3-15-30-25(19)31-20/h2,7-14,23H,1,3-6,15-16H2,(H,30,31)(H,32,33)(H,34,35)/t23-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha2b beta3


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50383861
PNG
(CHEMBL2031160)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N3O4/c27-20-4-1-5-21(28)23(20)25(32)31-22(26(33)34)15-16-6-10-19(11-7-16)35-14-12-18-9-8-17-3-2-13-29-24(17)30-18/h1,4-11,22H,2-3,12-15H2,(H,29,30)(H,31,32)(H,33,34)/t22-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha2b beta3


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383874
PNG
(CHEMBL2031167)
Show SMILES CN1CC(CCCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C1
Show InChI InChI=1S/C23H26Cl2N2O4/c1-27-13-16(14-27)4-3-11-31-17-9-7-15(8-10-17)12-20(23(29)30)26-22(28)21-18(24)5-2-6-19(21)25/h2,5-10,16,20H,3-4,11-14H2,1H3,(H,26,28)(H,29,30)/t20-/m0/s1
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n/an/a 5.80E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%