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Compile Data Set for Download or QSAR

Found 192 hits of kd data for polymerid = 2092   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM265209
PNG
(US9718793, 41j)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1C)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C24H26ClN3O5/c1-3-26-24(31)22-21(23(33-27-22)17-11-18(25)20(30)12-19(17)29)16-5-4-15(10-14(16)2)13-28-6-8-32-9-7-28/h4-5,10-12,29-30H,3,6-9,13H2,1-2H3,(H,26,31)
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n/an/an/a 0.00100n/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90A (unknown origin) by surface plasmon resonance method


J Med Chem 60: 2271-2286 (2017)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152279
PNG
(US8993556, 3-{2-[4-(Dimethylamino)phenoxy]-4,6-dih...)
Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(on2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCCO3)cc1
Show InChI InChI=1S/C31H38N4O7/c1-34(2)21-3-5-24(6-4-21)41-27-18-23(36)17-26(37)29(27)25-19-28(42-33-25)30(38)32-20-9-13-35(14-10-20)22-7-11-31(12-8-22)39-15-16-40-31/h3-6,17-20,22,36-37H,7-16H2,1-2H3,(H,32,38)
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n/an/an/a 0.0430n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50442757
PNG
(CHEMBL2443026)
Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCCO3)cc1
Show InChI InChI=1S/C31H38N4O7/c1-34(2)21-3-5-24(6-4-21)41-27-18-23(36)17-26(37)29(27)28-19-25(33-42-28)30(38)32-20-9-13-35(14-10-20)22-7-11-31(12-8-22)39-15-16-40-31/h3-6,17-20,22,36-37H,7-16H2,1-2H3,(H,32,38)
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n/an/an/a 0.0570n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152285
PNG
(US8993556, N-[1-(4,4-Difluorocyclohexyl)piperidin-...)
Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC(F)(F)CC2)cc1
Show InChI InChI=1S/C29H34F2N4O5/c1-34(2)19-3-5-22(6-4-19)39-25-16-21(36)15-24(37)27(25)26-17-23(33-40-26)28(38)32-18-9-13-35(14-10-18)20-7-11-29(30,31)12-8-20/h3-6,15-18,20,36-37H,7-14H2,1-2H3,(H,32,38)
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n/an/an/a 0.0570n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152280
PNG
(US8993556, 3-{2-[4-(Dimethylamino)phenoxy]-4,6-dih...)
Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(on2)C(=O)NC2CCN(C)CC2)cc1
Show InChI InChI=1S/C24H28N4O5/c1-27(2)16-4-6-18(7-5-16)32-21-13-17(29)12-20(30)23(21)19-14-22(33-26-19)24(31)25-15-8-10-28(3)11-9-15/h4-7,12-15,29-30H,8-11H2,1-3H3,(H,25,31)
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n/an/an/a 0.0660n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152283
PNG
(US8993556, 5-{2-[4-(Dimethylamino)phenoxy]-4,6-dih...)
Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCCCO3)cc1
Show InChI InChI=1S/C32H40N4O7/c1-35(2)22-4-6-25(7-5-22)42-28-19-24(37)18-27(38)30(28)29-20-26(34-43-29)31(39)33-21-10-14-36(15-11-21)23-8-12-32(13-9-23)40-16-3-17-41-32/h4-7,18-21,23,37-38H,3,8-17H2,1-2H3,(H,33,39)
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n/an/an/a 0.0790n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152281
PNG
(US8993556, 5-{2-[4-(Dimethylamino)phenoxy]-4,6-dih...)
Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCC(C)(C)CO3)cc1
Show InChI InChI=1S/C34H44N4O7/c1-33(2)20-42-34(43-21-33)13-9-24(10-14-34)38-15-11-22(12-16-38)35-32(41)27-19-30(45-36-27)31-28(40)17-25(39)18-29(31)44-26-7-5-23(6-8-26)37(3)4/h5-8,17-19,22,24,39-40H,9-16,20-21H2,1-4H3,(H,35,41)
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n/an/an/a 0.0800n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152287
PNG
(US8993556, N-(1-Cyclohexylpiperidin-4-yl)-5-{2-[4-...)
Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C29H36N4O5/c1-32(2)20-8-10-23(11-9-20)37-26-17-22(34)16-25(35)28(26)27-18-24(31-38-27)29(36)30-19-12-14-33(15-13-19)21-6-4-3-5-7-21/h8-11,16-19,21,34-35H,3-7,12-15H2,1-2H3,(H,30,36)
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n/an/an/a 0.0900n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50442759
PNG
(CHEMBL2443138)
Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(C)CC2)cc1
Show InChI InChI=1S/C24H28N4O5/c1-27(2)16-4-6-18(7-5-16)32-21-13-17(29)12-20(30)23(21)22-14-19(26-33-22)24(31)25-15-8-10-28(3)11-9-15/h4-7,12-15,29-30H,8-11H2,1-3H3,(H,25,31)
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n/an/an/a 0.120n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236529
PNG
(CHEMBL3730154)
Show SMILES Oc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)c(O)c1
Show InChI InChI=1S/C20H17NO3/c22-17-11-12-18(19(23)13-17)20(24)21(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13,22-23H,14H2
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n/an/an/a 0.140n/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90A (unknown origin) by surface plasmon resonance method


J Med Chem 60: 2271-2286 (2017)

More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236521
PNG
(CHEMBL3715843)
Show SMILES C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C17H16FNO3/c1-10-2-3-11-8-12(18)4-7-15(11)19(10)17(22)14-6-5-13(20)9-16(14)21/h4-10,20-21H,2-3H2,1H3/t10-/m0/s1
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n/an/an/a 0.180n/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90A (unknown origin) by surface plasmon resonance method


J Med Chem 60: 2271-2286 (2017)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152284
PNG
(US8993556, N-[1-(Cyclohexylmethyl)piperidin-4-yl]-...)
Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC3CCCCC3)CC2)cc1
Show InChI InChI=1S/C30H38N4O5/c1-33(2)22-8-10-24(11-9-22)38-27-17-23(35)16-26(36)29(27)28-18-25(32-39-28)30(37)31-21-12-14-34(15-13-21)19-20-6-4-3-5-7-20/h8-11,16-18,20-21,35-36H,3-7,12-15,19H2,1-2H3,(H,31,37)
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n/an/an/a 0.188n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50442758
PNG
(CHEMBL2443139)
Show SMILES CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H30N4O5/c1-15(2)26-16-4-6-19(7-5-16)33-22-13-18(30)12-21(31)24(22)23-14-20(28-34-23)25(32)27-17-8-10-29(3)11-9-17/h4-7,12-15,17,26,30-31H,8-11H2,1-3H3,(H,27,32)
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n/an/an/a 0.218n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50236523
PNG
(CHEMBL3714988)
Show SMILES CC1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C17H16FNO3/c1-10-2-3-11-8-12(18)4-7-15(11)19(10)17(22)14-6-5-13(20)9-16(14)21/h4-10,20-21H,2-3H2,1H3
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n/an/an/a 0.230n/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90A (unknown origin) by surface plasmon resonance method


J Med Chem 60: 2271-2286 (2017)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152286
PNG
(US8993556, 3-[2,4-Dihydroxy-6-(4-nitrophenoxy)phen...)
Show SMILES CN1CCC(CC1)NC(=O)c1cc(no1)-c1c(O)cc(O)cc1Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)20-12-17(24-33-20)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
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n/an/an/a 0.240n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362225
PNG
(CHEMBL1939381)
Show SMILES Cc1cc(C)c2cc1-c1cc(SCCC(=O)NCCCCCNC2=O)nc(N)n1
Show InChI InChI=1S/C21H27N5O2S/c1-13-10-14(2)16-11-15(13)17-12-19(26-21(22)25-17)29-9-6-18(27)23-7-4-3-5-8-24-20(16)28/h10-12H,3-9H2,1-2H3,(H,23,27)(H,24,28)(H2,22,25,26)
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n/an/an/a 0.25n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236534
PNG
(CHEMBL4091855)
Show SMILES COc1cc2CCN(C(c3cccnc3)c2cc1OC)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3
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n/an/an/a 0.290n/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90A (unknown origin) by surface plasmon resonance method


J Med Chem 60: 2271-2286 (2017)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152277
PNG
(US8993556, N-(1-Cyclohexylpiperidin-4-yl)-5-[2,4-d...)
Show SMILES Oc1cc(O)c(-c2cc(no2)C(=O)NC2CCN(CC2)C2CCCCC2)c(Oc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C27H30N4O7/c32-20-14-23(33)26(24(15-20)37-21-8-6-19(7-9-21)31(35)36)25-16-22(29-38-25)27(34)28-17-10-12-30(13-11-17)18-4-2-1-3-5-18/h6-9,14-18,32-33H,1-5,10-13H2,(H,28,34)
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n/an/an/a 0.300n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50442760
PNG
(CHEMBL2443044)
Show SMILES CN1CCC(CC1)NC(=O)c1cc(on1)-c1c(O)cc(O)cc1Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
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n/an/an/a 0.350n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362226
PNG
(CHEMBL1939380)
Show SMILES Cc1cc(C)c2cc1-c1cc(SCCC(=O)NCCCCNC2=O)nc(N)n1
Show InChI InChI=1S/C20H25N5O2S/c1-12-9-13(2)15-10-14(12)16-11-18(25-20(21)24-16)28-8-5-17(26)22-6-3-4-7-23-19(15)27/h9-11H,3-8H2,1-2H3,(H,22,26)(H,23,27)(H2,21,24,25)
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n/an/an/a 0.380n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152282
PNG
(US8993556, 5-{2-[4-(Dimethylamino)phenoxy]-4,6-dih...)
Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCCCCO3)cc1
Show InChI InChI=1S/C33H42N4O7/c1-36(2)23-5-7-26(8-6-23)43-29-20-25(38)19-28(39)31(29)30-21-27(35-44-30)32(40)34-22-11-15-37(16-12-22)24-9-13-33(14-10-24)41-17-3-4-18-42-33/h5-8,19-22,24,38-39H,3-4,9-18H2,1-2H3,(H,34,40)
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n/an/an/a 0.423n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362220
PNG
(CHEMBL1939379)
Show SMILES Cc1cc(C)c2cc1-c1cc(SCCC(=O)NCCCNC2=O)nc(N)n1
Show InChI InChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-4-16(25)21-5-3-6-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24)
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n/an/an/a 0.520n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50236524
PNG
(CHEMBL3718004)
Show SMILES C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C17H16FNO3/c1-10-2-3-11-8-12(18)4-7-15(11)19(10)17(22)14-6-5-13(20)9-16(14)21/h4-10,20-21H,2-3H2,1H3/t10-/m1/s1
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n/an/an/a 0.600n/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90A (unknown origin) by surface plasmon resonance method


J Med Chem 60: 2271-2286 (2017)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362224
PNG
(CHEMBL1939382)
Show SMILES Cc1cc(C)c2cc1-c1cc(SCCCC(=O)NCCNC2=O)nc(N)n1
Show InChI InChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-3-4-16(25)21-5-6-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24)
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n/an/an/a 0.610n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362223
PNG
(CHEMBL1939383)
Show SMILES Cc1cc(C)c2cc1-c1cc(SCCNC(=O)CCCNC2=O)nc(N)n1
Show InChI InChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-6-21-16(25)4-3-5-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24)
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n/an/an/a 0.650n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362222
PNG
(CHEMBL1939384)
Show SMILES Cc1cc(C)c2cc1-c1cc(SCCNC(=O)OCCNC2=O)nc(N)n1
Show InChI InChI=1S/C18H21N5O3S/c1-10-7-11(2)13-8-12(10)14-9-15(23-17(19)22-14)27-6-4-21-18(25)26-5-3-20-16(13)24/h7-9H,3-6H2,1-2H3,(H,20,24)(H,21,25)(H2,19,22,23)
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n/an/an/a 0.700n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152274
PNG
(US8993556, 5-[2,4-Dihydroxy-6-(4-nitrophenoxy)phen...)
Show SMILES CCNC(=O)c1cc(on1)-c1c(O)cc(O)cc1Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24)
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n/an/an/a 0.800n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50276167
PNG
(CHEMBL512489 | Carbamic acid (4E,10E)-(8S,9S,12S,1...)
Show SMILES CO[C@H]1CC\C=C(C)\C(=O)Nc2ccc(O)c(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@@H]1OC(N)=O)c2
Show InChI InChI=1S/C28H42N2O7/c1-16-12-20-15-21(10-11-22(20)31)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)14-18(3)25(32)24(13-16)36-6/h8,10-11,14-16,18,23-26,31-32H,7,9,12-13H2,1-6H3,(H2,29,34)(H,30,33)/b17-8+,19-14+/t16-,18+,23+,24+,25-,26+/m1/s1
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n/an/an/a 0.800n/an/an/an/an/a



Kosan Biosciences Inc

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant Hsp90alpha N-terminal domain by isothermal titration calorimetry


J Med Chem 52: 1518-21 (2009)


Article DOI: 10.1021/jm900012a
BindingDB Entry DOI: 10.7270/Q2QN67Q8
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362221
PNG
(CHEMBL1939385)
Show SMILES Cc1cc(C)c2cc1-c1cc(SCCOC(=O)NCCNC2=O)nc(N)n1
Show InChI InChI=1S/C18H21N5O3S/c1-10-7-11(2)13-8-12(10)14-9-15(23-17(19)22-14)27-6-5-26-18(25)21-4-3-20-16(13)24/h7-9H,3-6H2,1-2H3,(H,20,24)(H,21,25)(H2,19,22,23)
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n/an/an/a 0.800n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152278
PNG
(US8993556, N-[1-(4,4-Difluorocyclohexyl)piperidin-...)
Show SMILES Oc1cc(O)c(-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC(F)(F)CC2)c(Oc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C27H28F2N4O7/c28-27(29)9-5-17(6-10-27)32-11-7-16(8-12-32)30-26(36)21-15-24(40-31-21)25-22(35)13-19(34)14-23(25)39-20-3-1-18(2-4-20)33(37)38/h1-4,13-17,34-35H,5-12H2,(H,30,36)
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n/an/an/a 0.800n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362231
PNG
(CHEMBL1939374)
Show SMILES Cc1cc(C)c2cc1-c1cc(Sc3cccc(OCCCNC2=O)c3)nc(N)n1
Show InChI InChI=1S/C22H22N4O2S/c1-13-9-14(2)18-11-17(13)19-12-20(26-22(23)25-19)29-16-6-3-5-15(10-16)28-8-4-7-24-21(18)27/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,24,27)(H2,23,25,26)
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n/an/an/a 1.30n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50276279
PNG
(CHEMBL511439 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CO[C@H]1C[C@H](C)Cc2cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)ccc2O
Show InChI InChI=1S/C28H40N2O7/c1-16-12-20-15-21(10-11-22(20)31)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)14-18(3)25(32)24(13-16)36-6/h7-11,14-16,18,23-26,31-32H,12-13H2,1-6H3,(H2,29,34)(H,30,33)/b9-7?,17-8?,19-14+/t16-,18+,23+,24+,25-,26+/m1/s1
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n/an/an/a 2.5n/an/an/an/an/a



Kosan Biosciences Inc

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant Hsp90alpha N-terminal domain by isothermal titration calorimetry


J Med Chem 52: 1518-21 (2009)


Article DOI: 10.1021/jm900012a
BindingDB Entry DOI: 10.7270/Q2QN67Q8
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50347503
PNG
(RADICICOL)
Show SMILES C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15+/m1/s1
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n/an/an/a 2.70n/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against isolated N-domain of Heat shock protein HSP 90


J Med Chem 42: 260-6 (1999)


Article DOI: 10.1021/jm980403y
BindingDB Entry DOI: 10.7270/Q29G5NHQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152276
PNG
(US8993556, 5-[2,4-Dihydroxy-6-(4-nitrophenoxy)phen...)
Show SMILES CC(C)N1CCC(CC1)NC(=O)c1cc(on1)-c1c(O)cc(O)cc1Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H26N4O7/c1-14(2)27-9-7-15(8-10-27)25-24(31)19-13-22(35-26-19)23-20(30)11-17(29)12-21(23)34-18-5-3-16(4-6-18)28(32)33/h3-6,11-15,29-30H,7-10H2,1-2H3,(H,25,31)
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n/an/an/a 3.20n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362219
PNG
(CHEMBL1939369)
Show SMILES CSc1nc(N)nc(n1)-c1ccc2COCc3cc(Cl)cc1c23
Show InChI InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)11-3-2-8-6-22-7-9-4-10(17)5-12(11)13(8)9/h2-5H,6-7H2,1H3,(H2,18,19,20,21)
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n/an/an/a 3.40n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50354813
PNG
(CHEMBL1834096)
Show SMILES CSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23
Show InChI InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)
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n/an/an/a 3.40n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy


Bioorg Med Chem Lett 21: 5778-83 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.08.001
BindingDB Entry DOI: 10.7270/Q2QJ7HQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50347503
PNG
(RADICICOL)
Show SMILES C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15+/m1/s1
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n/an/an/a 4.20n/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance


J Med Chem 56: 1583-95 (2013)


Article DOI: 10.1021/jm301398y
BindingDB Entry DOI: 10.7270/Q2K938W3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50276166
PNG
(CHEMBL469932 | Carbamic acid (4E,10E)-(8S,9S,12S,1...)
Show SMILES CO[C@H]1CC\C=C(C)\C(=O)Nc2cccc(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@@H]1OC(N)=O)c2
Show InChI InChI=1S/C28H42N2O6/c1-17-13-21-10-8-11-22(16-21)30-27(32)18(2)9-7-12-23(34-5)26(36-28(29)33)20(4)15-19(3)25(31)24(14-17)35-6/h8-11,15-17,19,23-26,31H,7,12-14H2,1-6H3,(H2,29,33)(H,30,32)/b18-9+,20-15+/t17-,19+,23+,24+,25-,26+/m1/s1
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n/an/an/a 5.40n/an/an/an/an/a



Kosan Biosciences Inc

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant Hsp90alpha N-terminal domain by isothermal titration calorimetry


J Med Chem 52: 1518-21 (2009)


Article DOI: 10.1021/jm900012a
BindingDB Entry DOI: 10.7270/Q2QN67Q8
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362228
PNG
(CHEMBL1939377)
Show SMILES COc1cc(C)c-2cc1C(=O)NCCCOc1cccc(Sc3cc-2nc(N)n3)c1
Show InChI InChI=1S/C22H22N4O3S/c1-13-9-19(28-2)17-11-16(13)18-12-20(26-22(23)25-18)30-15-6-3-5-14(10-15)29-8-4-7-24-21(17)27/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,24,27)(H2,23,25,26)
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n/an/an/a 5.80n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362229
PNG
(CHEMBL1939376)
Show SMILES Cc1cc(C)c2cc1-c1cc(Sc3cccc(OCCCCCNC2=O)c3)nc(N)n1
Show InChI InChI=1S/C24H26N4O2S/c1-15-11-16(2)20-13-19(15)21-14-22(28-24(25)27-21)31-18-8-6-7-17(12-18)30-10-5-3-4-9-26-23(20)29/h6-8,11-14H,3-5,9-10H2,1-2H3,(H,26,29)(H2,25,27,28)
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n/an/an/a 6.20n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50276571
PNG
(4-(5-chloro-2,4-dihydroxyphenyl)-5-(4-ethoxyphenyl...)
Show SMILES CCOc1ccc(cc1)-c1snnc1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-23-16)11-7-12(17)14(21)8-13(11)20/h3-8,20-21H,2H2,1H3
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n/an/an/a 6.30n/an/an/an/an/a



Fermentas UAB

Curated by ChEMBL


Assay Description
Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC


Bioorg Med Chem Lett 19: 1089-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.003
BindingDB Entry DOI: 10.7270/Q27944KP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362230
PNG
(CHEMBL1939375)
Show SMILES Cc1cc(C)c2cc1-c1cc(Sc3cccc(OCCCCNC2=O)c3)nc(N)n1
Show InChI InChI=1S/C23H24N4O2S/c1-14-10-15(2)19-12-18(14)20-13-21(27-23(24)26-20)30-17-7-5-6-16(11-17)29-9-4-3-8-25-22(19)28/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,25,28)(H2,24,26,27)
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n/an/an/a 7.40n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM152275
PNG
(US8993556, 5-[2-(4-Chlorophenoxy)-4,6-dihydroxyphe...)
Show SMILES CCNC(=O)c1cc(on1)-c1c(O)cc(O)cc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C18H15ClN2O5/c1-2-20-18(24)13-9-16(26-21-13)17-14(23)7-11(22)8-15(17)25-12-5-3-10(19)4-6-12/h3-9,22-23H,2H2,1H3,(H,20,24)
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n/an/an/a 9.20n/an/an/a7.6n/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...


US Patent US8993556 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BSQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362227
PNG
(CHEMBL1939378)
Show SMILES CCOc1cc(C)c-2cc1C(=O)NCCCOc1cccc(Sc3cc-2nc(N)n3)c1
Show InChI InChI=1S/C23H24N4O3S/c1-3-29-20-10-14(2)17-12-18(20)22(28)25-8-5-9-30-15-6-4-7-16(11-15)31-21-13-19(17)26-23(24)27-21/h4,6-7,10-13H,3,5,8-9H2,1-2H3,(H,25,28)(H2,24,26,27)
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n/an/an/a 10n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50362232
PNG
(CHEMBL1939373)
Show SMILES Nc1nc2Sc3cccc(OCCCCOc4cc(c(Cl)cc4Cl)-c(c2)n1)c3
Show InChI InChI=1S/C20H17Cl2N3O2S/c21-15-10-16(22)18-9-14(15)17-11-19(25-20(23)24-17)28-13-5-3-4-12(8-13)26-6-1-2-7-27-18/h3-5,8-11H,1-2,6-7H2,(H2,23,24,25)
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n/an/an/a 11n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay


Bioorg Med Chem Lett 22: 1136-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.100
BindingDB Entry DOI: 10.7270/Q2KH0NS7
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50429458
PNG
(CHEMBL2332354 | Catalposide)
Show SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(O)cc4)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1
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n/an/an/a 12n/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance


J Med Chem 56: 1583-95 (2013)


Article DOI: 10.1021/jm301398y
BindingDB Entry DOI: 10.7270/Q2K938W3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50276570
PNG
(4-chloro-6-(5-(4-methoxyphenyl)-1,2,3-thiadiazol-4...)
Show SMILES COc1ccc(cc1)-c1snnc1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C15H11ClN2O3S/c1-21-9-4-2-8(3-5-9)15-14(17-18-22-15)10-6-11(16)13(20)7-12(10)19/h2-7,19-20H,1H3
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n/an/an/a 13n/an/an/an/an/a



Fermentas UAB

Curated by ChEMBL


Assay Description
Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC


Bioorg Med Chem Lett 19: 1089-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.003
BindingDB Entry DOI: 10.7270/Q27944KP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50429457
PNG
(Argenteoside A | CHEMBL2332352)
Show SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)[C@H]4[C@@H]([C@H]([C@@H]4c4ccc(O)cc4)c4ccc(O)cc4)C(=O)O[C@@H]4[C@@H]5O[C@]5(CO)[C@@H]5[C@H]4C=CO[C@H]5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C48H56O24/c49-13-23-31(55)33(57)35(59)45(65-23)69-43-29-21(9-11-63-43)37(39-47(29,15-51)71-39)67-41(61)27-25(17-1-5-19(53)6-2-17)26(18-3-7-20(54)8-4-18)28(27)42(62)68-38-22-10-12-64-44(30(22)48(16-52)40(38)72-48)70-46-36(60)34(58)32(56)24(14-50)66-46/h1-12,21-40,43-46,49-60H,13-16H2/t21-,22-,23-,24-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,43+,44+,45+,46+,47-,48-/m1/s1
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n/an/an/a 14n/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance


J Med Chem 56: 1583-95 (2013)


Article DOI: 10.1021/jm301398y
BindingDB Entry DOI: 10.7270/Q2K938W3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50429456
PNG
(3,4-Dihydrocatalposide | CHEMBL2332365)
Show SMILES OC[C@H]1O[C@@H](O[C@@H]2OCC[C@H]3[C@H](OC(=O)c4ccc(O)cc4)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C22H28O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-4,11-18,20-21,23-28H,5-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1
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n/an/an/a 16n/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance


J Med Chem 56: 1583-95 (2013)


Article DOI: 10.1021/jm301398y
BindingDB Entry DOI: 10.7270/Q2K938W3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50276572
PNG
(4-chloro-6-(5-p-tolyl-1,2,3-thiadiazol-4-yl)benzen...)
Show SMILES Cc1ccc(cc1)-c1snnc1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C15H11ClN2O2S/c1-8-2-4-9(5-3-8)15-14(17-18-21-15)10-6-11(16)13(20)7-12(10)19/h2-7,19-20H,1H3
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n/an/an/a 17n/an/an/an/an/a



Fermentas UAB

Curated by ChEMBL


Assay Description
Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC


Bioorg Med Chem Lett 19: 1089-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.003
BindingDB Entry DOI: 10.7270/Q27944KP
More data for this
Ligand-Target Pair
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