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Compile Data Set for Download or QSAR

Found 139 hits with Last Name = 'carollo' and Initial = 'v'   
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50007730
PNG
(CHEMBL3233755)
Show SMILES CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
Show InChI InChI=1S/C24H32N4O7/c1-14(2)15-11-16(19(30)12-18(15)29)24(33)28-10-8-20-17(13-28)22(27-35-20)23(32)25-9-6-4-3-5-7-21(31)26-34/h11-12,14,29-30,34H,3-10,13H2,1-2H3,(H,25,32)(H,26,31)
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n/an/a 4.10n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


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


Eur J Med Chem 76: 53-60 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.056
BindingDB Entry DOI: 10.7270/Q2V40WQX
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))
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
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))
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))
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))
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))
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50445826
PNG
(CHEMBL3105402)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)C(=O)c1cccs1
Show InChI InChI=1S/C20H20N4O3S/c25-18(8-7-17-21-15-5-2-1-4-14(15)19(26)22-17)23-9-11-24(12-10-23)20(27)16-6-3-13-28-16/h1-6,13H,7-12H2,(H,21,22,26)
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n/an/a 9.80n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 10n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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
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
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
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
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
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
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
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
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))
BDBM50008261
PNG
(CHEMBL3234772)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN(CC)CC)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C25H33N5O3/c1-6-26-25(33)23-24(18-11-9-17(10-12-18)15-29(7-2)8-3)30(28-27-23)20-13-19(16(4)5)21(31)14-22(20)32/h9-14,16,31-32H,6-8,15H2,1-5H3,(H,26,33)
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n/an/a 25n/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))
BDBM50008241
PNG
(CHEMBL3235114)
Show SMILES CC(C)c1cc(c(O)cc1O)-n1nnc(C(=O)NC2CCCC2)c1-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C28H35N5O4/c1-18(2)22-15-23(25(35)16-24(22)34)33-27(26(30-31-33)28(36)29-21-5-3-4-6-21)20-9-7-19(8-10-20)17-32-11-13-37-14-12-32/h7-10,15-16,18,21,34-35H,3-6,11-14,17H2,1-2H3,(H,29,36)
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n/an/a 27n/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))
BDBM50008250
PNG
(CHEMBL3234761)
Show SMILES CC(C)c1cc(c(O)cc1O)-n1nncc1-c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C29H33N5O2/c1-21(2)25-16-26(29(36)17-28(25)35)34-27(18-30-31-34)24-10-8-23(9-11-24)20-33-14-12-32(13-15-33)19-22-6-4-3-5-7-22/h3-11,16-18,21,35-36H,12-15,19-20H2,1-2H3
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n/an/a 27n/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))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 29n/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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50007729
PNG
(CHEMBL3233488)
Show SMILES CCNC(=O)c1noc2CCN(Cc12)C(=O)c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C19H23N3O5/c1-4-20-18(25)17-13-9-22(6-5-16(13)27-21-17)19(26)12-7-11(10(2)3)14(23)8-15(12)24/h7-8,10,23-24H,4-6,9H2,1-3H3,(H,20,25)
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n/an/a 29n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay


Eur J Med Chem 76: 53-60 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.056
BindingDB Entry DOI: 10.7270/Q2V40WQX
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 29n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


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


Eur J Med Chem 76: 53-60 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.056
BindingDB Entry DOI: 10.7270/Q2V40WQX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50445864
PNG
(CHEMBL3105398)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C20H20N4O4/c25-18(8-7-17-21-15-5-2-1-4-14(15)19(26)22-17)23-9-11-24(12-10-23)20(27)16-6-3-13-28-16/h1-6,13H,7-12H2,(H,21,22,26)
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n/an/a 29n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50445825
PNG
(CHEMBL3105403)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)C(=O)c1ccc[nH]1
Show InChI InChI=1S/C20H21N5O3/c26-18(8-7-17-22-15-5-2-1-4-14(15)19(27)23-17)24-10-12-25(13-11-24)20(28)16-6-3-9-21-16/h1-6,9,21H,7-8,10-13H2,(H,22,23,27)
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n/an/a 30n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008255
PNG
(CHEMBL3234766)
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-/m1/s1
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n/an/a 30n/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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(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 31n/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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50445859
PNG
(CHEMBL3105407)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)C(=O)C1CCCNC1
Show InChI InChI=1S/C21H27N5O3/c27-19(8-7-18-23-17-6-2-1-5-16(17)20(28)24-18)25-10-12-26(13-11-25)21(29)15-4-3-9-22-14-15/h1-2,5-6,15,22H,3-4,7-14H2,(H,23,24,28)
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R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008238
PNG
(CHEMBL3235111)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CNC2CCN(C)CC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H36N6O3/c1-5-28-27(36)25-26(33(31-30-25)22-14-21(17(2)3)23(34)15-24(22)35)19-8-6-18(7-9-19)16-29-20-10-12-32(4)13-11-20/h6-9,14-15,17,20,29,34-35H,5,10-13,16H2,1-4H3,(H,28,36)
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n/an/a 32n/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))
BDBM50008240
PNG
(CHEMBL3235113)
Show SMILES CCCCCCCNC(=O)c1nnn(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C30H41N5O4/c1-4-5-6-7-8-13-31-30(38)28-29(23-11-9-22(10-12-23)20-34-14-16-39-17-15-34)35(33-32-28)25-18-24(21(2)3)26(36)19-27(25)37/h9-12,18-19,21,36-37H,4-8,13-17,20H2,1-3H3,(H,31,38)
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n/an/a 33n/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))
BDBM50007730
PNG
(CHEMBL3233755)
Show SMILES CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
Show InChI InChI=1S/C24H32N4O7/c1-14(2)15-11-16(19(30)12-18(15)29)24(33)28-10-8-20-17(13-28)22(27-35-20)23(32)25-9-6-4-3-5-7-21(31)26-34/h11-12,14,29-30,34H,3-10,13H2,1-2H3,(H,25,32)(H,26,31)
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n/an/a 33n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay


Eur J Med Chem 76: 53-60 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.056
BindingDB Entry DOI: 10.7270/Q2V40WQX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50007731
PNG
(CHEMBL3233754)
Show SMILES CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCl)c3C2)c(O)cc1O
Show InChI InChI=1S/C19H22ClN3O5/c1-10(2)11-7-12(15(25)8-14(11)24)19(27)23-6-3-16-13(9-23)17(22-28-16)18(26)21-5-4-20/h7-8,10,24-25H,3-6,9H2,1-2H3,(H,21,26)
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n/an/a 34n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay


Eur J Med Chem 76: 53-60 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.056
BindingDB Entry DOI: 10.7270/Q2V40WQX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008251
PNG
(CHEMBL3234762)
Show SMILES CC(C)c1cc(c(O)cc1O)-n1nncc1-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C22H26N4O3/c1-15(2)18-11-19(22(28)12-21(18)27)26-20(13-23-24-26)17-5-3-16(4-6-17)14-25-7-9-29-10-8-25/h3-6,11-13,15,27-28H,7-10,14H2,1-2H3
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n/an/a 35n/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))
BDBM50008249
PNG
(CHEMBL3234760)
Show SMILES CC(C)c1cc(c(O)cc1O)-n1nncc1-c1ccc(CN2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C28H31N5O2/c1-20(2)24-16-25(28(35)17-27(24)34)33-26(18-29-30-33)22-10-8-21(9-11-22)19-31-12-14-32(15-13-31)23-6-4-3-5-7-23/h3-11,16-18,20,34-35H,12-15,19H2,1-2H3
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n/an/a 36n/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))
BDBM50008252
PNG
(CHEMBL3234763)
Show SMILES CC(C)c1cc(c(O)cc1O)-n1nncc1-c1ccc(CN2CCCC(O)C2)cc1
Show InChI InChI=1S/C23H28N4O3/c1-15(2)19-10-20(23(30)11-22(19)29)27-21(12-24-25-27)17-7-5-16(6-8-17)13-26-9-3-4-18(28)14-26/h5-8,10-12,15,18,28-30H,3-4,9,13-14H2,1-2H3
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n/an/a 37n/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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50445853
PNG
(CHEMBL1544030)
Show SMILES NC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C18H18N2O3/c19-18(22)15-7-3-4-8-16(15)23-12-17(21)20-10-9-13-5-1-2-6-14(13)11-20/h1-8H,9-12H2,(H2,19,22)
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n/an/a 43n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50445854
PNG
(CHEMBL3105410)
Show SMILES O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C20H21N5O3/c26-19(11-17-15-3-1-2-4-16(15)20(27)24-23-17)22-13-14-5-6-18(21-12-14)25-7-9-28-10-8-25/h1-6,12H,7-11,13H2,(H,22,26)(H,24,27)
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n/an/a 50n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50007732
PNG
(CHEMBL3233752)
Show SMILES CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCN4CCOCC4)c3C2)c(O)cc1O
Show InChI InChI=1S/C23H30N4O6/c1-14(2)15-11-16(19(29)12-18(15)28)23(31)27-5-3-20-17(13-27)21(25-33-20)22(30)24-4-6-26-7-9-32-10-8-26/h11-12,14,28-29H,3-10,13H2,1-2H3,(H,24,30)
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n/an/a 54n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay


Eur J Med Chem 76: 53-60 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.056
BindingDB Entry DOI: 10.7270/Q2V40WQX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50445824
PNG
(CHEMBL3105405)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C22H21FN4O3/c23-16-7-5-15(6-8-16)22(30)27-13-11-26(12-14-27)20(28)10-9-19-24-18-4-2-1-3-17(18)21(29)25-19/h1-8H,9-14H2,(H,24,25,29)
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n/an/a 56n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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n/an/a 61n/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
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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n/an/a 61n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay


Eur J Med Chem 76: 53-60 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.056
BindingDB Entry DOI: 10.7270/Q2V40WQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50445827
PNG
(CHEMBL3105399)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C19H22N4O3/c24-17(22-9-11-23(12-10-22)19(26)13-5-6-13)8-7-16-20-15-4-2-1-3-14(15)18(25)21-16/h1-4,13H,5-12H2,(H,20,21,25)
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n/an/a 67n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50007733
PNG
(CHEMBL3233753)
Show SMILES CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NC4CCCC4)c3C2)c(O)cc1O
Show InChI InChI=1S/C22H27N3O5/c1-12(2)14-9-15(18(27)10-17(14)26)22(29)25-8-7-19-16(11-25)20(24-30-19)21(28)23-13-5-3-4-6-13/h9-10,12-13,26-27H,3-8,11H2,1-2H3,(H,23,28)
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n/an/a 68n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay


Eur J Med Chem 76: 53-60 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.056
BindingDB Entry DOI: 10.7270/Q2V40WQX
More data for this
Ligand-Target Pair
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