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PubMed code 22959246

Compile data set for download or QSAR
Found 24 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392279
PNG
(CHEMBL2153647)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1cccc(c1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]-[#6](=O)-[#8]-[#6]-c1ccc(cc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C28H34N6O7/c35-24(10-9-23(26(38)39)32-28(40)41-18-19-5-7-20(8-6-19)25(36)37)34-15-13-33(14-16-34)22-4-1-3-21(17-22)31-27-29-11-2-12-30-27/h1,3-8,17,23H,2,9-16,18H2,(H,32,40)(H,36,37)(H,38,39)(H2,29,30,31)/t23-/m0/s1
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n/an/a 0.0820n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))
BDBM50392278
PNG
(CHEMBL2153646)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)c(-[#6]-[#7](-[#6])-[#6])c4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C56H63N11O12/c1-4-56(76)42-29-45-48-36(30-67(45)50(70)41(42)33-77-52(56)73)27-39-40(31-62(2)3)46(15-13-43(39)60-48)79-55(75)66-25-23-65(24-26-66)49(69)35-11-9-34(10-12-35)32-78-54(74)61-44(51(71)72)14-16-47(68)64-21-19-63(20-22-64)38-8-5-7-37(28-38)59-53-57-17-6-18-58-53/h5,7-13,15,27-29,44,76H,4,6,14,16-26,30-33H2,1-3H3,(H,61,74)(H,71,72)(H2,57,58,59)/t44-,56-/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))
BDBM50392277
PNG
(CHEMBL2153645)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4c(\[#6]=[#7]\[#8]C([#6])([#6])[#6])c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C58H65N11O13/c1-5-58(78)44-30-47-49-42(32-69(47)51(72)43(44)34-79-53(58)75)41(31-61-82-57(2,3)4)40-29-39(14-15-45(40)63-49)81-56(77)68-26-24-67(25-27-68)50(71)36-12-10-35(11-13-36)33-80-55(76)64-46(52(73)74)16-17-48(70)66-22-20-65(21-23-66)38-9-6-8-37(28-38)62-54-59-18-7-19-60-54/h6,8-15,28-31,46,78H,5,7,16-27,32-34H2,1-4H3,(H,64,76)(H,73,74)(H2,59,60,62)/b61-31+/t46-,58-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))
BDBM50392275
PNG
(CHEMBL2153643)
Show SMILES [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12 |r|
Show InChI InChI=1S/C55H60N10O12/c1-3-38-39-28-37(13-14-43(39)59-47-40(38)30-65-45(47)29-42-41(49(65)68)32-75-51(71)55(42,74)4-2)77-54(73)64-25-23-63(24-26-64)48(67)34-11-9-33(10-12-34)31-76-53(72)60-44(50(69)70)15-16-46(66)62-21-19-61(20-22-62)36-8-5-7-35(27-36)58-52-56-17-6-18-57-52/h5,7-14,27-29,44,74H,3-4,6,15-26,30-32H2,1-2H3,(H,60,72)(H,69,70)(H2,56,57,58)/t44-,55-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392275
PNG
(CHEMBL2153643)
Show SMILES [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12 |r|
Show InChI InChI=1S/C55H60N10O12/c1-3-38-39-28-37(13-14-43(39)59-47-40(38)30-65-45(47)29-42-41(49(65)68)32-75-51(71)55(42,74)4-2)77-54(73)64-25-23-63(24-26-64)48(67)34-11-9-33(10-12-34)31-76-53(72)60-44(50(69)70)15-16-46(66)62-21-19-61(20-22-62)36-8-5-7-35(27-36)58-52-56-17-6-18-57-52/h5,7-14,27-29,44,74H,3-4,6,15-26,30-32H2,1-2H3,(H,60,72)(H,69,70)(H2,56,57,58)/t44-,55-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))
BDBM50392276
PNG
(CHEMBL2153644)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C53H56N10O12/c1-2-53(72)40-28-43-45-35(29-63(43)47(66)39(40)31-73-49(53)69)25-34-26-38(11-12-41(34)57-45)75-52(71)62-23-21-61(22-24-62)46(65)33-9-7-32(8-10-33)30-74-51(70)58-42(48(67)68)13-14-44(64)60-19-17-59(18-20-60)37-6-3-5-36(27-37)56-50-54-15-4-16-55-50/h3,5-12,25-28,42,72H,2,4,13-24,29-31H2,1H3,(H,58,70)(H,67,68)(H2,54,55,56)/t42-,53-/m0/s1
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n/an/a 2.05n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))
BDBM50392279
PNG
(CHEMBL2153647)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1cccc(c1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]-[#6](=O)-[#8]-[#6]-c1ccc(cc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C28H34N6O7/c35-24(10-9-23(26(38)39)32-28(40)41-18-19-5-7-20(8-6-19)25(36)37)34-15-13-33(14-16-34)22-4-1-3-21(17-22)31-27-29-11-2-12-30-27/h1,3-8,17,23H,2,9-16,18H2,(H,32,40)(H,36,37)(H,38,39)(H2,29,30,31)/t23-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392276
PNG
(CHEMBL2153644)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C53H56N10O12/c1-2-53(72)40-28-43-45-35(29-63(43)47(66)39(40)31-73-49(53)69)25-34-26-38(11-12-41(34)57-45)75-52(71)62-23-21-61(22-24-62)46(65)33-9-7-32(8-10-33)30-74-51(70)58-42(48(67)68)13-14-44(64)60-19-17-59(18-20-60)37-6-3-5-36(27-37)56-50-54-15-4-16-55-50/h3,5-12,25-28,42,72H,2,4,13-24,29-31H2,1H3,(H,58,70)(H,67,68)(H2,54,55,56)/t42-,53-/m0/s1
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n/an/a 2.28n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392274
PNG
(CHEMBL2153642)
Show SMILES [#6]-[#8]-[#6](=O)-c1ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-c2cccc(c2)\[#7]=[#6]-2/[#7]-[#6]-[#6]-[#6]-[#7]-2)-[#6](-[#8])=O)cc1 |r|
Show InChI InChI=1S/C29H36N6O7/c1-41-27(39)21-8-6-20(7-9-21)19-42-29(40)33-24(26(37)38)10-11-25(36)35-16-14-34(15-17-35)23-5-2-4-22(18-23)32-28-30-12-3-13-31-28/h2,4-9,18,24H,3,10-17,19H2,1H3,(H,33,40)(H,37,38)(H2,30,31,32)/t24-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50145528
PNG
((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C27H34N6O5/c34-24(11-10-23(25(35)36)31-27(37)38-19-20-6-2-1-3-7-20)33-16-14-32(15-17-33)22-9-4-8-21(18-22)30-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,31,37)(H,35,36)(H2,28,29,30)/t23-/m0/s1
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n/an/a 3.26n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392277
PNG
(CHEMBL2153645)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4c(\[#6]=[#7]\[#8]C([#6])([#6])[#6])c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C58H65N11O13/c1-5-58(78)44-30-47-49-42(32-69(47)51(72)43(44)34-79-53(58)75)41(31-61-82-57(2,3)4)40-29-39(14-15-45(40)63-49)81-56(77)68-26-24-67(25-27-68)50(71)36-12-10-35(11-13-36)33-80-55(76)64-46(52(73)74)16-17-48(70)66-22-20-65(21-23-66)38-9-6-8-37(28-38)62-54-59-18-7-19-60-54/h6,8-15,28-31,46,78H,5,7,16-27,32-34H2,1-4H3,(H,64,76)(H,73,74)(H2,59,60,62)/b61-31+/t46-,58-/m0/s1
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n/an/a 4.83n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392278
PNG
(CHEMBL2153646)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)c(-[#6]-[#7](-[#6])-[#6])c4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C56H63N11O12/c1-4-56(76)42-29-45-48-36(30-67(45)50(70)41(42)33-77-52(56)73)27-39-40(31-62(2)3)46(15-13-43(39)60-48)79-55(75)66-25-23-65(24-26-66)49(69)35-11-9-34(10-12-35)32-78-54(74)61-44(51(71)72)14-16-47(68)64-21-19-63(20-22-64)38-8-5-7-37(28-38)59-53-57-17-6-18-58-53/h5,7-13,15,27-29,44,76H,4,6,14,16-26,30-33H2,1-3H3,(H,61,74)(H,71,72)(H2,57,58,59)/t44-,56-/m0/s1
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n/an/a 4.97n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392279
PNG
(CHEMBL2153647)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1cccc(c1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]-[#6](=O)-[#8]-[#6]-c1ccc(cc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C28H34N6O7/c35-24(10-9-23(26(38)39)32-28(40)41-18-19-5-7-20(8-6-19)25(36)37)34-15-13-33(14-16-34)22-4-1-3-21(17-22)31-27-29-11-2-12-30-27/h1,3-8,17,23H,2,9-16,18H2,(H,32,40)(H,36,37)(H,38,39)(H2,29,30,31)/t23-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392279
PNG
(CHEMBL2153647)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1cccc(c1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]-[#6](=O)-[#8]-[#6]-c1ccc(cc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C28H34N6O7/c35-24(10-9-23(26(38)39)32-28(40)41-18-19-5-7-20(8-6-19)25(36)37)34-15-13-33(14-16-34)22-4-1-3-21(17-22)31-27-29-11-2-12-30-27/h1,3-8,17,23H,2,9-16,18H2,(H,32,40)(H,36,37)(H,38,39)(H2,29,30,31)/t23-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392275
PNG
(CHEMBL2153643)
Show SMILES [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12 |r|
Show InChI InChI=1S/C55H60N10O12/c1-3-38-39-28-37(13-14-43(39)59-47-40(38)30-65-45(47)29-42-41(49(65)68)32-75-51(71)55(42,74)4-2)77-54(73)64-25-23-63(24-26-64)48(67)34-11-9-33(10-12-34)31-76-53(72)60-44(50(69)70)15-16-46(66)62-21-19-61(20-22-62)36-8-5-7-35(27-36)58-52-56-17-6-18-57-52/h5,7-14,27-29,44,74H,3-4,6,15-26,30-32H2,1-2H3,(H,60,72)(H,69,70)(H2,56,57,58)/t44-,55-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392275
PNG
(CHEMBL2153643)
Show SMILES [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12 |r|
Show InChI InChI=1S/C55H60N10O12/c1-3-38-39-28-37(13-14-43(39)59-47-40(38)30-65-45(47)29-42-41(49(65)68)32-75-51(71)55(42,74)4-2)77-54(73)64-25-23-63(24-26-64)48(67)34-11-9-33(10-12-34)31-76-53(72)60-44(50(69)70)15-16-46(66)62-21-19-61(20-22-62)36-8-5-7-35(27-36)58-52-56-17-6-18-57-52/h5,7-14,27-29,44,74H,3-4,6,15-26,30-32H2,1-2H3,(H,60,72)(H,69,70)(H2,56,57,58)/t44-,55-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392273
PNG
(CHEMBL2153641)
Show SMILES [#6]-[#8]-[#6](=O)-c1ccc(-[#6]-[#7]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-c2cccc(c2)\[#7]=[#6]-2/[#7]-[#6]-[#6]-[#6]-[#7]-2)-[#6](-[#8])=O)cc1 |r|
Show InChI InChI=1S/C29H37N7O6/c1-42-27(40)21-8-6-20(7-9-21)19-32-29(41)34-24(26(38)39)10-11-25(37)36-16-14-35(15-17-36)23-5-2-4-22(18-23)33-28-30-12-3-13-31-28/h2,4-9,18,24H,3,10-17,19H2,1H3,(H,38,39)(H2,30,31,33)(H2,32,34,41)/t24-/m0/s1
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n/an/a 109n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392277
PNG
(CHEMBL2153645)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4c(\[#6]=[#7]\[#8]C([#6])([#6])[#6])c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C58H65N11O13/c1-5-58(78)44-30-47-49-42(32-69(47)51(72)43(44)34-79-53(58)75)41(31-61-82-57(2,3)4)40-29-39(14-15-45(40)63-49)81-56(77)68-26-24-67(25-27-68)50(71)36-12-10-35(11-13-36)33-80-55(76)64-46(52(73)74)16-17-48(70)66-22-20-65(21-23-66)38-9-6-8-37(28-38)62-54-59-18-7-19-60-54/h6,8-15,28-31,46,78H,5,7,16-27,32-34H2,1-4H3,(H,64,76)(H,73,74)(H2,59,60,62)/b61-31+/t46-,58-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392276
PNG
(CHEMBL2153644)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C53H56N10O12/c1-2-53(72)40-28-43-45-35(29-63(43)47(66)39(40)31-73-49(53)69)25-34-26-38(11-12-41(34)57-45)75-52(71)62-23-21-61(22-24-62)46(65)33-9-7-32(8-10-33)30-74-51(70)58-42(48(67)68)13-14-44(64)60-19-17-59(18-20-60)37-6-3-5-36(27-37)56-50-54-15-4-16-55-50/h3,5-12,25-28,42,72H,2,4,13-24,29-31H2,1H3,(H,58,70)(H,67,68)(H2,54,55,56)/t42-,53-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392278
PNG
(CHEMBL2153646)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)c(-[#6]-[#7](-[#6])-[#6])c4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C56H63N11O12/c1-4-56(76)42-29-45-48-36(30-67(45)50(70)41(42)33-77-52(56)73)27-39-40(31-62(2)3)46(15-13-43(39)60-48)79-55(75)66-25-23-65(24-26-66)49(69)35-11-9-34(10-12-35)32-78-54(74)61-44(51(71)72)14-16-47(68)64-21-19-63(20-22-64)38-8-5-7-37(28-38)59-53-57-17-6-18-58-53/h5,7-13,15,27-29,44,76H,4,6,14,16-26,30-33H2,1-3H3,(H,61,74)(H,71,72)(H2,57,58,59)/t44-,56-/m0/s1
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n/an/a 540n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392277
PNG
(CHEMBL2153645)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4c(\[#6]=[#7]\[#8]C([#6])([#6])[#6])c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C58H65N11O13/c1-5-58(78)44-30-47-49-42(32-69(47)51(72)43(44)34-79-53(58)75)41(31-61-82-57(2,3)4)40-29-39(14-15-45(40)63-49)81-56(77)68-26-24-67(25-27-68)50(71)36-12-10-35(11-13-36)33-80-55(76)64-46(52(73)74)16-17-48(70)66-22-20-65(21-23-66)38-9-6-8-37(28-38)62-54-59-18-7-19-60-54/h6,8-15,28-31,46,78H,5,7,16-27,32-34H2,1-4H3,(H,64,76)(H,73,74)(H2,59,60,62)/b61-31+/t46-,58-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392276
PNG
(CHEMBL2153644)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C53H56N10O12/c1-2-53(72)40-28-43-45-35(29-63(43)47(66)39(40)31-73-49(53)69)25-34-26-38(11-12-41(34)57-45)75-52(71)62-23-21-61(22-24-62)46(65)33-9-7-32(8-10-33)30-74-51(70)58-42(48(67)68)13-14-44(64)60-19-17-59(18-20-60)37-6-3-5-36(27-37)56-50-54-15-4-16-55-50/h3,5-12,25-28,42,72H,2,4,13-24,29-31H2,1H3,(H,58,70)(H,67,68)(H2,54,55,56)/t42-,53-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392272
PNG
(CHEMBL2153640)
Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1cccc(c1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C19H28N6O3/c20-16(18(27)28)5-6-17(26)25-11-9-24(10-12-25)15-4-1-3-14(13-15)23-19-21-7-2-8-22-19/h1,3-4,13,16H,2,5-12,20H2,(H,27,28)(H2,21,22,23)/t16-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50392278
PNG
(CHEMBL2153646)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)c(-[#6]-[#7](-[#6])-[#6])c4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C56H63N11O12/c1-4-56(76)42-29-45-48-36(30-67(45)50(70)41(42)33-77-52(56)73)27-39-40(31-62(2)3)46(15-13-43(39)60-48)79-55(75)66-25-23-65(24-26-66)49(69)35-11-9-34(10-12-35)32-78-54(74)61-44(51(71)72)14-16-47(68)64-21-19-63(20-22-64)38-8-5-7-37(28-38)59-53-57-17-6-18-58-53/h5,7-13,15,27-29,44,76H,4,6,14,16-26,30-33H2,1-3H3,(H,61,74)(H,71,72)(H2,57,58,59)/t44-,56-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%