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Compile Data Set for Download or QSAR

Found 145 hits with Last Name = 'alloatti' and Initial = 'd'   
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 (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
ITGAV/ITGB5


(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
ITGAV/ITGB5


(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
ITGAV/ITGB5


(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
ITGAV/ITGB3


(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
ITGAV/ITGB5


(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
ITGAV/ITGB5


(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
ITGAV/ITGB3


(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
ITGAV/ITGB3


(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
ITGAV/ITGB3


(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
ITGAV/ITGB3


(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
ITGAV/ITGB3


(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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008268
PNG
(CHEMBL3234779)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CNCC2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C28H37N5O3/c1-4-30-28(36)26-27(33(32-31-26)23-14-22(18(2)3)24(34)15-25(23)35)21-12-10-20(11-13-21)17-29-16-19-8-6-5-7-9-19/h10-15,18-19,29,34-35H,4-9,16-17H2,1-3H3,(H,30,36)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008258
PNG
(CHEMBL3234769)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C25H31N5O3/c1-4-26-25(33)23-24(18-9-7-17(8-10-18)15-29-11-5-6-12-29)30(28-27-23)20-13-19(16(2)3)21(31)14-22(20)32/h7-10,13-14,16,31-32H,4-6,11-12,15H2,1-3H3,(H,26,33)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008253
PNG
(CHEMBL3234764)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C25H31N5O4/c1-4-26-25(33)23-24(18-7-5-17(6-8-18)15-29-9-11-34-12-10-29)30(28-27-23)20-13-19(16(2)3)21(31)14-22(20)32/h5-8,13-14,16,31-32H,4,9-12,15H2,1-3H3,(H,26,33)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008262
PNG
(CHEMBL3234773)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN(CC)CCO)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C25H33N5O4/c1-5-26-25(34)23-24(18-9-7-17(8-10-18)15-29(6-2)11-12-31)30(28-27-23)20-13-19(16(3)4)21(32)14-22(20)33/h7-10,13-14,16,31-33H,5-6,11-12,15H2,1-4H3,(H,26,34)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008263
PNG
(CHEMBL3234774)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCNCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C25H32N6O3/c1-4-27-25(34)23-24(18-7-5-17(6-8-18)15-30-11-9-26-10-12-30)31(29-28-23)20-13-19(16(2)3)21(32)14-22(20)33/h5-8,13-14,16,26,32-33H,4,9-12,15H2,1-3H3,(H,27,34)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008264
PNG
(CHEMBL3234775)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCN(C)CC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H34N6O3/c1-5-27-26(35)24-25(19-8-6-18(7-9-19)16-31-12-10-30(4)11-13-31)32(29-28-24)21-14-20(17(2)3)22(33)15-23(21)34/h6-9,14-15,17,33-34H,5,10-13,16H2,1-4H3,(H,27,35)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008265
PNG
(CHEMBL3234776)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCC(CC2)N(C)C)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C28H38N6O3/c1-6-29-28(37)26-27(34(31-30-26)23-15-22(18(2)3)24(35)16-25(23)36)20-9-7-19(8-10-20)17-33-13-11-21(12-14-33)32(4)5/h7-10,15-16,18,21,35-36H,6,11-14,17H2,1-5H3,(H,29,37)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361691
PNG
(CHEMBL1940934)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,wD:16.17,(26.07,-47.21,;24.53,-47.2,;23.76,-45.87,;22.22,-45.86,;21.56,-44.47,;21.35,-47.13,;21.87,-48.58,;20.65,-49.52,;19.38,-48.65,;19.81,-47.18,;18.87,-45.96,;17.34,-45.92,;16.54,-47.24,;16.59,-44.57,;15.05,-44.55,;14.31,-43.19,;15.12,-41.87,;14.38,-40.52,;12.84,-40.48,;12.03,-41.79,;13.52,-42.19,;12.43,-43.27,;10.5,-41.75,;9.77,-40.4,;8.23,-40.36,;7.42,-41.67,;5.88,-41.63,;8.17,-43.03,;9.7,-43.06,;16.66,-41.91,;17.39,-43.26,;18.05,-49.42,;16.71,-48.66,;15.38,-49.43,;14.05,-48.66,;14.05,-47.12,;12.71,-49.43,;15.38,-50.97,;14.05,-51.74,;16.71,-51.74,;18.05,-50.97,;19.39,-51.74,)|
Show InChI InChI=1S/C29H35FN4O7S/c1-4-31-29(38)26-25(27(41-34-26)22-13-21(16(2)3)23(35)14-24(22)36)33-28(37)18-7-5-17(6-8-18)15-32-42(39,40)20-11-9-19(30)10-12-20/h9-14,16-18,32,35-36H,4-8,15H2,1-3H3,(H,31,38)(H,33,37)/t17-,18-
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n/an/a 5.40n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008267
PNG
(CHEMBL3234778)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CNC2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H35N5O3/c1-4-28-27(35)25-26(19-12-10-18(11-13-19)16-29-20-8-6-5-7-9-20)32(31-30-25)22-14-21(17(2)3)23(33)15-24(22)34/h10-15,17,20,29,33-34H,4-9,16H2,1-3H3,(H,28,35)
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n/an/a 6.80n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361698
PNG
(CHEMBL1941047)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@@H](CC1)N1CCOCC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,16.20,(44.11,-32.81,;42.57,-32.8,;41.81,-31.46,;40.27,-31.46,;39.6,-30.07,;39.4,-32.73,;39.91,-34.18,;38.69,-35.12,;37.42,-34.24,;37.86,-32.77,;36.92,-31.55,;35.38,-31.52,;34.58,-32.83,;34.64,-30.17,;35.44,-28.86,;34.71,-27.51,;33.17,-27.47,;32.37,-28.79,;33.1,-30.14,;32.44,-26.12,;33.25,-24.81,;32.52,-23.46,;30.98,-23.41,;30.17,-24.73,;30.9,-26.09,;36.09,-35.02,;34.75,-34.25,;33.43,-35.02,;32.09,-34.25,;32.09,-32.71,;30.76,-35.02,;33.42,-36.57,;32.09,-37.34,;34.76,-37.34,;36.1,-36.57,;37.43,-37.33,)|
Show InChI InChI=1S/C26H36N4O6/c1-4-27-26(34)23-22(24(36-29-23)19-13-18(15(2)3)20(31)14-21(19)32)28-25(33)16-5-7-17(8-6-16)30-9-11-35-12-10-30/h13-17,31-32H,4-12H2,1-3H3,(H,27,34)(H,28,33)/t16-,17+
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n/an/a 7.40n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361693
PNG
(CHEMBL1938422)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CNC)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,wD:16.17,(7.43,-35.36,;5.89,-35.35,;5.13,-34.01,;3.59,-34.01,;2.92,-32.62,;2.72,-35.28,;3.23,-36.73,;2.01,-37.67,;.74,-36.79,;1.18,-35.32,;.24,-34.1,;-1.3,-34.07,;-2.1,-35.39,;-2.04,-32.72,;-3.58,-32.69,;-4.32,-31.33,;-3.52,-30.02,;-4.25,-28.66,;-5.79,-28.63,;-6.53,-27.27,;-1.98,-30.06,;-1.24,-31.41,;-.59,-37.57,;-1.92,-36.8,;-3.25,-37.57,;-4.59,-36.8,;-4.59,-35.26,;-5.92,-37.58,;-3.26,-39.12,;-4.59,-39.89,;-1.92,-39.89,;-.58,-39.12,;.75,-39.89,)|
Show InChI InChI=1S/C24H34N4O5/c1-5-26-24(32)21-20(27-23(31)15-8-6-14(7-9-15)12-25-4)22(33-28-21)17-10-16(13(2)3)18(29)11-19(17)30/h10-11,13-15,25,29-30H,5-9,12H2,1-4H3,(H,26,32)(H,27,31)/t14-,15-
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n/an/a 8.60n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361700
PNG
(CHEMBL1941049)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CN2CCOCC2)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,wD:16.17,(25.27,-47.09,;23.73,-47.08,;22.96,-45.74,;21.42,-45.74,;20.76,-44.35,;20.55,-47.01,;21.07,-48.46,;19.85,-49.4,;18.57,-48.52,;19.01,-47.05,;18.07,-45.83,;16.53,-45.8,;15.74,-47.11,;15.79,-44.45,;14.26,-44.42,;13.52,-43.07,;14.32,-41.75,;13.59,-40.4,;12.05,-40.36,;11.31,-39.01,;9.78,-38.97,;8.97,-40.28,;9.7,-41.64,;11.25,-41.68,;15.86,-41.79,;16.6,-43.14,;17.24,-49.3,;15.91,-48.53,;14.58,-49.3,;13.25,-48.53,;13.25,-46.99,;11.91,-49.3,;14.58,-50.85,;13.24,-51.62,;15.91,-51.62,;17.25,-50.85,;18.59,-51.61,)|
Show InChI InChI=1S/C27H38N4O6/c1-4-28-27(35)24-23(25(37-30-24)20-13-19(16(2)3)21(32)14-22(20)33)29-26(34)18-7-5-17(6-8-18)15-31-9-11-36-12-10-31/h13-14,16-18,32-33H,4-12,15H2,1-3H3,(H,28,35)(H,29,34)/t17-,18-
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n/an/a 8.80n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361719
PNG
(CHEMBL1941068)
Show SMILES CCNC(=O)c1noc(c1NC(=O)c1sc(C)nc1C)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C21H24N4O5S/c1-6-22-20(28)17-16(24-21(29)19-10(4)23-11(5)31-19)18(30-25-17)13-7-12(9(2)3)14(26)8-15(13)27/h7-9,26-27H,6H2,1-5H3,(H,22,28)(H,24,29)
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n/an/a 10n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008260
PNG
(CHEMBL3234771)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCCCC2CCO)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C28H37N5O4/c1-4-29-28(37)26-27(33(31-30-26)23-15-22(18(2)3)24(35)16-25(23)36)20-10-8-19(9-11-20)17-32-13-6-5-7-21(32)12-14-34/h8-11,15-16,18,21,34-36H,4-7,12-14,17H2,1-3H3,(H,29,37)
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n/an/a 10n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50008222
PNG
(CHEMBL3235118)
Show SMILES CC(C)c1cc(c(O)cc1O)-n1nnc(C(=O)NCCCCCCC(=O)NO)c1-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C30H40N6O6/c1-20(2)23-17-24(26(38)18-25(23)37)36-29(22-10-8-21(9-11-22)19-35-13-15-42-16-14-35)28(32-34-36)30(40)31-12-6-4-3-5-7-27(39)33-41/h8-11,17-18,20,37-38,41H,3-7,12-16,19H2,1-2H3,(H,31,40)(H,33,39)
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n/an/a 12n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human HDAC-6 using RHKK(Ac) as substrate by fluorescence assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361697
PNG
(CHEMBL1940949)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)C1)-c1cc(C(C)C)c(O)cc1O |r|
Show InChI InChI=1S/C26H36N4O6/c1-4-27-26(34)23-22(24(36-29-23)19-12-18(15(2)3)20(31)13-21(19)32)28-25(33)17-6-5-16(11-17)14-30-7-9-35-10-8-30/h12-13,15-17,31-32H,4-11,14H2,1-3H3,(H,27,34)(H,28,33)/t16-,17+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008237
PNG
(CHEMBL3235110)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CNCCCN(CC)CC)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C28H40N6O3/c1-6-30-28(37)26-27(34(32-31-26)23-16-22(19(4)5)24(35)17-25(23)36)21-12-10-20(11-13-21)18-29-14-9-15-33(7-2)8-3/h10-13,16-17,19,29,35-36H,6-9,14-15,18H2,1-5H3,(H,30,37)
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n/an/a 12n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361695
PNG
(CHEMBL1940944)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@H](CO)C1)-c1cc(C(C)C)c(O)cc1O |r|
Show InChI InChI=1S/C22H29N3O6/c1-4-23-22(30)19-18(24-21(29)13-6-5-12(7-13)10-26)20(31-25-19)15-8-14(11(2)3)16(27)9-17(15)28/h8-9,11-13,26-28H,4-7,10H2,1-3H3,(H,23,30)(H,24,29)/t12-,13+/m0/s1
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n/an/a 12.6n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008266
PNG
(CHEMBL3234777)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CC[C@@H](C2)N(C)C)cc1)-c1cc(C(C)C)c(O)cc1O |r|
Show InChI InChI=1S/C27H36N6O3/c1-6-28-27(36)25-26(33(30-29-25)22-13-21(17(2)3)23(34)14-24(22)35)19-9-7-18(8-10-19)15-32-12-11-20(16-32)31(4)5/h7-10,13-14,17,20,34-35H,6,11-12,15-16H2,1-5H3,(H,28,36)/t20-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361733
PNG
(CHEMBL1940943)
Show SMILES CCNC(=O)c1noc(c1NC(=O)C1CC(O)C1)-c1cc(C(C)C)c(O)cc1O |(4.32,.4,;2.78,.4,;2.02,1.74,;.48,1.75,;-.19,3.13,;-.39,.47,;.12,-.98,;-1.1,-1.92,;-2.37,-1.04,;-1.93,.43,;-2.87,1.65,;-4.41,1.69,;-5.21,.37,;-5.15,3.04,;-4.72,4.52,;-6.2,4.95,;-6.94,6.3,;-6.63,3.47,;-3.7,-1.81,;-5.04,-1.05,;-6.36,-1.82,;-7.7,-1.05,;-7.7,.49,;-9.03,-1.82,;-6.37,-3.36,;-7.7,-4.13,;-5.03,-4.14,;-3.7,-3.36,;-2.36,-4.13,)|
Show InChI InChI=1S/C20H25N3O6/c1-4-21-20(28)17-16(22-19(27)10-5-11(24)6-10)18(29-23-17)13-7-12(9(2)3)14(25)8-15(13)26/h7-11,24-26H,4-6H2,1-3H3,(H,21,28)(H,22,27)
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n/an/a 14n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008223
PNG
(CHEMBL3235108)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CNCCN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H36N6O4/c1-4-29-27(36)25-26(33(31-30-25)22-15-21(18(2)3)23(34)16-24(22)35)20-7-5-19(6-8-20)17-28-9-10-32-11-13-37-14-12-32/h5-8,15-16,18,28,34-35H,4,9-14,17H2,1-3H3,(H,29,36)
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n/an/a 15n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361696
PNG
(CHEMBL1940947)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@H](CO)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,16.17,(19.44,-14.36,;17.9,-14.35,;17.14,-13.01,;15.6,-13.01,;14.93,-11.62,;14.73,-14.28,;15.24,-15.73,;14.02,-16.67,;12.75,-15.79,;13.19,-14.32,;12.25,-13.1,;10.71,-13.07,;9.91,-14.39,;9.97,-11.72,;10.76,-10.41,;10.03,-9.06,;8.49,-9.02,;7.75,-7.66,;6.22,-7.63,;7.69,-10.33,;8.42,-11.69,;11.42,-16.57,;10.08,-15.8,;8.76,-16.57,;7.42,-15.8,;7.42,-14.26,;6.09,-16.58,;8.75,-18.12,;7.42,-18.89,;10.09,-18.89,;11.42,-18.12,;12.76,-18.89,)|
Show InChI InChI=1S/C23H31N3O6/c1-4-24-23(31)20-19(25-22(30)14-7-5-13(11-27)6-8-14)21(32-26-20)16-9-15(12(2)3)17(28)10-18(16)29/h9-10,12-14,27-29H,4-8,11H2,1-3H3,(H,24,31)(H,25,30)/t13-,14+
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n/an/a 15n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361727
PNG
(CHEMBL1941076)
Show SMILES CCNC(=O)c1noc(c1NC(=O)c1ccc2ncoc2c1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C23H22N4O6/c1-4-24-23(31)20-19(26-22(30)12-5-6-15-18(7-12)32-10-25-15)21(33-27-20)14-8-13(11(2)3)16(28)9-17(14)29/h5-11,28-29H,4H2,1-3H3,(H,24,31)(H,26,30)
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n/an/a 15n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008236
PNG
(CHEMBL3235109)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CNCCN(CC)CC)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H38N6O3/c1-6-29-27(36)25-26(20-11-9-19(10-12-20)17-28-13-14-32(7-2)8-3)33(31-30-25)22-15-21(18(4)5)23(34)16-24(22)35/h9-12,15-16,18,28,34-35H,6-8,13-14,17H2,1-5H3,(H,29,36)
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n/an/a 15n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008239
PNG
(CHEMBL3235112)
Show SMILES CC(C)c1cc(c(O)cc1O)-n1nnc(C(=O)NCCCl)c1-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C25H30ClN5O4/c1-16(2)19-13-20(22(33)14-21(19)32)31-24(23(28-29-31)25(34)27-8-7-26)18-5-3-17(4-6-18)15-30-9-11-35-12-10-30/h3-6,13-14,16,32-33H,7-12,15H2,1-2H3,(H,27,34)
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n/an/a 17n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361713
PNG
(CHEMBL1941062)
Show SMILES CCNC(=O)c1noc(c1NC(=O)c1cc(on1)C(C)=O)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C21H22N4O7/c1-5-22-21(30)18-17(23-20(29)13-7-16(10(4)26)31-24-13)19(32-25-18)12-6-11(9(2)3)14(27)8-15(12)28/h6-9,27-28H,5H2,1-4H3,(H,22,30)(H,23,29)
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n/an/a 19n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361699
PNG
(CHEMBL1941048)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,16.17,(7.11,-47.58,;5.57,-47.58,;4.81,-46.24,;3.27,-46.24,;2.6,-44.85,;2.4,-47.51,;2.91,-48.96,;1.69,-49.9,;.42,-49.02,;.86,-47.55,;-.08,-46.33,;-1.62,-46.3,;-2.42,-47.61,;-2.36,-44.95,;-1.56,-43.64,;-2.29,-42.29,;-3.83,-42.25,;-4.57,-40.9,;-6.11,-40.86,;-6.84,-39.51,;-8.37,-39.47,;-9.19,-40.78,;-8.45,-42.13,;-6.91,-42.18,;-4.63,-43.57,;-3.9,-44.92,;-.91,-49.79,;-2.24,-49.03,;-3.57,-49.8,;-4.91,-49.03,;-4.91,-47.49,;-6.24,-49.8,;-3.57,-51.35,;-4.91,-52.11,;-2.24,-52.12,;-.9,-51.34,;.43,-52.11,)|
Show InChI InChI=1S/C27H38N4O6/c1-4-28-27(35)24-23(25(37-30-24)20-13-19(16(2)3)21(32)14-22(20)33)29-26(34)18-7-5-17(6-8-18)15-31-9-11-36-12-10-31/h13-14,16-18,32-33H,4-12,15H2,1-3H3,(H,28,35)(H,29,34)/t17-,18+
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n/an/a 19.6n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361712
PNG
(CHEMBL1941061)
Show SMILES CCNC(=O)c1noc(c1NC(=O)c1cc(CC)on1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C21H24N4O6/c1-5-11-7-14(24-30-11)20(28)23-17-18(21(29)22-6-2)25-31-19(17)13-8-12(10(3)4)15(26)9-16(13)27/h7-10,26-27H,5-6H2,1-4H3,(H,22,29)(H,23,28)
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n/an/a 20n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361726
PNG
(CHEMBL1941075)
Show SMILES CCNC(=O)c1noc(c1NC(=O)c1ccc2ccsc2c1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C24H23N3O5S/c1-4-25-24(31)21-20(26-23(30)14-6-5-13-7-8-33-19(13)9-14)22(32-27-21)16-10-15(12(2)3)17(28)11-18(16)29/h5-12,28-29H,4H2,1-3H3,(H,25,31)(H,26,30)
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n/an/a 20n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008257
PNG
(CHEMBL3234768)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H33N5O3/c1-4-27-26(34)24-25(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)31(29-28-24)21-14-20(17(2)3)22(32)15-23(21)33/h8-11,14-15,17,32-33H,4-7,12-13,16H2,1-3H3,(H,27,34)
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n/an/a 21n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361715
PNG
(CHEMBL1941064)
Show SMILES CCNC(=O)c1noc(c1NC(=O)c1ccc(Br)o1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C20H20BrN3O6/c1-4-22-20(28)17-16(23-19(27)14-5-6-15(21)29-14)18(30-24-17)11-7-10(9(2)3)12(25)8-13(11)26/h5-9,25-26H,4H2,1-3H3,(H,22,28)(H,23,27)
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n/an/a 22n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361710
PNG
(CHEMBL1941059)
Show SMILES CCNC(=O)c1noc(c1NC(=O)c1ccc(cc1)N1CCCC1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H30N4O5/c1-4-27-26(34)23-22(24(35-29-23)19-13-18(15(2)3)20(31)14-21(19)32)28-25(33)16-7-9-17(10-8-16)30-11-5-6-12-30/h7-10,13-15,31-32H,4-6,11-12H2,1-3H3,(H,27,34)(H,28,33)
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n/an/a 22n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008254
PNG
(CHEMBL3234765)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCCC(O)C2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H33N5O4/c1-4-27-26(35)24-25(18-9-7-17(8-10-18)14-30-11-5-6-19(32)15-30)31(29-28-24)21-12-20(16(2)3)22(33)13-23(21)34/h7-10,12-13,16,19,32-34H,4-6,11,14-15H2,1-3H3,(H,27,35)
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n/an/a 23n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008256
PNG
(CHEMBL3234767)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCC[C@H](O)C2)cc1)-c1cc(C(C)C)c(O)cc1O |r|
Show InChI InChI=1S/C26H33N5O4/c1-4-27-26(35)24-25(18-9-7-17(8-10-18)14-30-11-5-6-19(32)15-30)31(29-28-24)21-12-20(16(2)3)22(33)13-23(21)34/h7-10,12-13,16,19,32-34H,4-6,11,14-15H2,1-3H3,(H,27,35)/t19-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008259
PNG
(CHEMBL3234770)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(Cn2ccnc2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C24H26N6O3/c1-4-26-24(33)22-23(17-7-5-16(6-8-17)13-29-10-9-25-14-29)30(28-27-22)19-11-18(15(2)3)20(31)12-21(19)32/h5-12,14-15,31-32H,4,13H2,1-3H3,(H,26,33)
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n/an/a 23n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay


J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361711
PNG
(CHEMBL1941060)
Show SMILES CCNC(=O)c1cc(on1)C(=O)Nc1c(noc1-c1cc(C(C)C)c(O)cc1O)C(=O)NCC
Show InChI InChI=1S/C22H25N5O7/c1-5-23-20(30)13-8-16(33-26-13)21(31)25-17-18(22(32)24-6-2)27-34-19(17)12-7-11(10(3)4)14(28)9-15(12)29/h7-10,28-29H,5-6H2,1-4H3,(H,23,30)(H,24,32)(H,25,31)
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n/an/a 24n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair
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