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Compile Data Set for Download or QSAR

Found 185 hits with Last Name = 'al-kadhimi' and Initial = 'k'   
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))
BDBM50134778
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-(5,6,...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)/t19-/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 cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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))
BDBM50383787
PNG
(CHEMBL2030806)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)n1
Show InChI InChI=1S/C27H31N3O4/c1-17-14-18(2)25(19(3)15-17)26(31)30-23(27(32)33)16-20-8-10-22(11-9-20)34-13-12-21-6-5-7-24(28-4)29-21/h5-11,14-15,23H,12-13,16H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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))
BDBM50383799
PNG
(CHEMBL2030805)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(O)=O)cc2)n1
Show InChI InChI=1S/C26H29N3O4/c1-17-6-4-7-18(2)24(17)25(30)29-22(26(31)32)16-19-10-12-21(13-11-19)33-15-14-20-8-5-9-23(27-3)28-20/h4-13,22H,14-16H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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))
BDBM50383801
PNG
(CHEMBL2030968)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)nc2)n1
Show InChI InChI=1S/C23H22Cl2N4O4/c1-26-20-7-2-4-14(28-20)10-11-33-16-9-8-15(27-13-16)12-19(23(31)32)29-22(30)21-17(24)5-3-6-18(21)25/h2-9,13,19H,10-12H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t19-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383784
PNG
(CHEMBL2030810)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(O)=O)cc2)n1
Show InChI InChI=1S/C23H26N4O5/c1-14-21(15(2)32-27-14)22(28)26-19(23(29)30)13-16-7-9-18(10-8-16)31-12-11-17-5-4-6-20(24-3)25-17/h4-10,19H,11-13H2,1-3H3,(H,24,25)(H,26,28)(H,29,30)/t19-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383802
PNG
(CHEMBL2030964)
Show SMILES CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)s2)n1
Show InChI InChI=1S/C23H23Cl2N3O3S/c1-26-20-10-3-6-14(27-20)5-2-7-15-11-12-16(32-15)13-19(23(30)31)28-22(29)21-17(24)8-4-9-18(21)25/h3-4,6,8-12,19H,2,5,7,13H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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))
BDBM50383793
PNG
(CHEMBL2030799)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C24H23ClFN3O4/c1-27-22-4-2-3-17(28-22)11-12-33-18-8-5-15(6-9-18)13-21(24(31)32)29-23(30)19-10-7-16(26)14-20(19)25/h2-10,14,21H,11-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383803
PNG
(CHEMBL2030961)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2F)n1
Show InChI InChI=1S/C24H22Cl2FN3O4/c1-28-21-7-2-4-15(29-21)10-11-34-20-9-8-14(12-18(20)27)13-19(24(32)33)30-23(31)22-16(25)5-3-6-17(22)26/h2-9,12,19H,10-11,13H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t19-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383788
PNG
(CHEMBL2030804)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C3CC3)C(O)=O)cc2)n1
Show InChI InChI=1S/C27H28FN3O4/c1-29-25-4-2-3-20(30-25)13-14-35-21-10-5-17(6-11-21)15-24(27(33)34)31-26(32)22-12-9-19(28)16-23(22)18-7-8-18/h2-6,9-12,16,18,24H,7-8,13-15H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t24-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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))
BDBM50383794
PNG
(CHEMBL2030798)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C24H24ClN3O4/c1-26-22-8-4-5-17(27-22)13-14-32-18-11-9-16(10-12-18)15-21(24(30)31)28-23(29)19-6-2-3-7-20(19)25/h2-12,21H,13-15H2,1H3,(H,26,27)(H,28,29)(H,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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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))
BDBM50383804
PNG
(CHEMBL2030960)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2C)n1
Show InChI InChI=1S/C25H25Cl2N3O4/c1-15-13-16(9-10-21(15)34-12-11-17-5-3-8-22(28-2)29-17)14-20(25(32)33)30-24(31)23-18(26)6-4-7-19(23)27/h3-10,13,20H,11-12,14H2,1-2H3,(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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383789
PNG
(CHEMBL2030803)
Show SMILES CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(O)=O
Show InChI InChI=1S/C26H28FN3O4/c1-3-18-16-19(27)9-12-22(18)25(31)30-23(26(32)33)15-17-7-10-21(11-8-17)34-14-13-20-5-4-6-24(28-2)29-20/h4-12,16,23H,3,13-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383806
PNG
(CHEMBL2030969)
Show SMILES CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cn2)n1
Show InChI InChI=1S/C24H24Cl2N4O3/c1-27-21-10-3-7-17(29-21)6-2-5-16-12-11-15(14-28-16)13-20(24(32)33)30-23(31)22-18(25)8-4-9-19(22)26/h3-4,7-12,14,20H,2,5-6,13H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-/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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383782
PNG
(CHEMBL2030812)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(O)=O)cc2)n1
Show InChI InChI=1S/C25H33N3O4/c1-25(14-4-3-5-15-25)24(31)28-21(23(29)30)17-18-9-11-20(12-10-18)32-16-13-19-7-6-8-22(26-2)27-19/h6-12,21H,3-5,13-17H2,1-2H3,(H,26,27)(H,28,31)(H,29,30)/t21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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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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))
BDBM50383800
PNG
(CHEMBL2030970)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cn2)n1
Show InChI InChI=1S/C23H22Cl2N4O4/c1-26-19-7-2-4-15(28-19)10-11-33-20-9-8-14(13-27-20)12-18(23(31)32)29-22(30)21-16(24)5-3-6-17(21)25/h2-9,13,18H,10-12H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383783
PNG
(CHEMBL2030811)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3CCCCC3C)C(O)=O)cc2)n1
Show InChI InChI=1S/C25H33N3O4/c1-17-6-3-4-8-21(17)24(29)28-22(25(30)31)16-18-10-12-20(13-11-18)32-15-14-19-7-5-9-23(26-2)27-19/h5,7,9-13,17,21-22H,3-4,6,8,14-16H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t17?,21?,22-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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))
BDBM50383797
PNG
(CHEMBL2030967)
Show SMILES CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)nc2)n1
Show InChI InChI=1S/C24H24Cl2N4O3/c1-27-21-10-3-7-16(29-21)6-2-5-15-11-12-17(28-14-15)13-20(24(32)33)30-23(31)22-18(25)8-4-9-19(22)26/h3-4,7-12,14,20H,2,5-6,13H2,1H3,(H,27,29)(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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383790
PNG
(CHEMBL2030802)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(O)=O)cc2)n1
Show InChI InChI=1S/C25H26FN3O4/c1-16-14-18(26)8-11-21(16)24(30)29-22(25(31)32)15-17-6-9-20(10-7-17)33-13-12-19-4-3-5-23(27-2)28-19/h3-11,14,22H,12-13,15H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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
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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383785
PNG
(CHEMBL2030809)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3sccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C22H22ClN3O4S/c1-24-19-4-2-3-15(25-19)9-11-30-16-7-5-14(6-8-16)13-18(22(28)29)26-21(27)20-17(23)10-12-31-20/h2-8,10,12,18H,9,11,13H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383792
PNG
(CHEMBL2030800)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C24H23ClFN3O4/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 19n/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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383796
PNG
(CHEMBL2030962)
Show SMILES CNc1cccc(CCOc2c(C)cc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2C)n1
Show InChI InChI=1S/C26H27Cl2N3O4/c1-15-12-17(13-16(2)24(15)35-11-10-18-6-4-9-22(29-3)30-18)14-21(26(33)34)31-25(32)23-19(27)7-5-8-20(23)28/h4-9,12-13,21H,10-11,14H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/t21-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383787
PNG
(CHEMBL2030806)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)n1
Show InChI InChI=1S/C27H31N3O4/c1-17-14-18(2)25(19(3)15-17)26(31)30-23(27(32)33)16-20-8-10-22(11-9-20)34-13-12-21-6-5-7-24(28-4)29-21/h5-11,14-15,23H,12-13,16H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
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n/an/a 22n/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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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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n/an/a 23n/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))
BDBM50383789
PNG
(CHEMBL2030803)
Show SMILES CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(O)=O
Show InChI InChI=1S/C26H28FN3O4/c1-3-18-16-19(27)9-12-22(18)25(31)30-23(26(32)33)15-17-7-10-21(11-8-17)34-14-13-20-5-4-6-24(28-2)29-20/h4-12,16,23H,3,13-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
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n/an/a 24n/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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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 24n/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))
BDBM50383801
PNG
(CHEMBL2030968)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)nc2)n1
Show InChI InChI=1S/C23H22Cl2N4O4/c1-26-20-7-2-4-14(28-20)10-11-33-16-9-8-15(27-13-16)12-19(23(31)32)29-22(30)21-17(24)5-3-6-18(21)25/h2-9,13,19H,10-12H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t19-/m0/s1
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n/an/a 26n/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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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))
BDBM50383802
PNG
(CHEMBL2030964)
Show SMILES CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)s2)n1
Show InChI InChI=1S/C23H23Cl2N3O3S/c1-26-20-10-3-6-14(27-20)5-2-7-15-11-12-16(32-15)13-19(23(30)31)28-22(29)21-17(24)8-4-9-18(21)25/h3-4,6,8-12,19H,2,5,7,13H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
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n/an/a 31n/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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383793
PNG
(CHEMBL2030799)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(O)=O)cc2)n1
Show InChI InChI=1S/C24H23ClFN3O4/c1-27-22-4-2-3-17(28-22)11-12-33-18-8-5-15(6-9-18)13-21(24(31)32)29-23(30)19-10-7-16(26)14-20(19)25/h2-10,14,21H,11-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t21-/m0/s1
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n/an/a 33n/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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383790
PNG
(CHEMBL2030802)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(O)=O)cc2)n1
Show InChI InChI=1S/C25H26FN3O4/c1-16-14-18(26)8-11-21(16)24(30)29-22(25(31)32)15-17-6-9-20(10-7-17)33-13-12-19-4-3-5-23(27-2)28-19/h3-11,14,22H,12-13,15H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
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n/an/a 36n/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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383782
PNG
(CHEMBL2030812)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(O)=O)cc2)n1
Show InChI InChI=1S/C25H33N3O4/c1-25(14-4-3-5-15-25)24(31)28-21(23(29)30)17-18-9-11-20(12-10-18)32-16-13-19-7-6-8-22(26-2)27-19/h6-12,21H,3-5,13-17H2,1-2H3,(H,26,27)(H,28,31)(H,29,30)/t21-/m0/s1
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n/an/a 39n/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: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
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