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Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'beswick' and Initial = 'm'   
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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182718
PNG
(4-(4-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-5-methy...)
Show SMILES CCc1cc(-c2n[nH]c(C)c2-c2cccc3OCCOc23)c(O)cc1O
Show InChI InChI=1S/C20H20N2O4/c1-3-12-9-14(16(24)10-15(12)23)19-18(11(2)21-22-19)13-5-4-6-17-20(13)26-8-7-25-17/h4-6,9-10,23-24H,3,7-8H2,1-2H3,(H,21,22)
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n/an/a 148n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
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/a<200n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM227589
PNG
(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=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/b4-2+,5-3-/t9-,14-,15-/m1/s1
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n/an/a<200n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumor cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15393
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-acetylphenyl...)
Show SMILES CC(=O)c1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)
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n/an/a 258n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15399
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-sulfamoylph...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)
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n/an/a 461n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182707
PNG
(4-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-...)
Show SMILES CS(=O)(=O)c1ccc(CN2CCN(CC2)c2c[nH]nc2-c2cc(Br)c(O)cc2O)cc1
Show InChI InChI=1S/C21H23BrN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
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n/an/a 600n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM20882
PNG
(4-[4-(4-benzylpiperazin-1-yl)-1H-pyrazol-3-yl]-6-c...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H21ClN4O2/c21-16-10-15(18(26)11-19(16)27)20-17(12-22-23-20)25-8-6-24(7-9-25)13-14-4-2-1-3-5-14/h1-5,10-12,26-27H,6-9,13H2,(H,22,23)
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n/an/a 600n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182712
PNG
(4-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-...)
Show SMILES CS(=O)(=O)c1ccc(CN2CCN(CC2)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
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n/an/a 740n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182712
PNG
(4-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-...)
Show SMILES CS(=O)(=O)c1ccc(CN2CCN(CC2)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 ATPase activity


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182715
PNG
(4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZE...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1N1CCNCC1
Show InChI InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182700
PNG
(4-phenethyl-6-(4-(piperazin-1-yl)-1H-pyrazol-3-yl)...)
Show SMILES Oc1cc(O)c(cc1CCc1ccccc1)-c1n[nH]cc1N1CCNCC1
Show InChI InChI=1S/C21H24N4O2/c26-19-13-20(27)17(12-16(19)7-6-15-4-2-1-3-5-15)21-18(14-23-24-21)25-10-8-22-9-11-25/h1-5,12-14,22,26-27H,6-11H2,(H,23,24)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM20882
PNG
(4-[4-(4-benzylpiperazin-1-yl)-1H-pyrazol-3-yl]-6-c...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H21ClN4O2/c21-16-10-15(18(26)11-19(16)27)20-17(12-22-23-20)25-8-6-24(7-9-25)13-14-4-2-1-3-5-14/h1-5,10-12,26-27H,6-9,13H2,(H,22,23)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 ATPase activity


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182707
PNG
(4-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-...)
Show SMILES CS(=O)(=O)c1ccc(CN2CCN(CC2)c2c[nH]nc2-c2cc(Br)c(O)cc2O)cc1
Show InChI InChI=1S/C21H23BrN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 ATPase activity


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182702
PNG
(4-chloro-6-(5-methyl-4-(piperazin-1-yl)-1H-pyrazol...)
Show SMILES Cc1[nH]nc(c1N1CCNCC1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C14H17ClN4O2/c1-8-14(19-4-2-16-3-5-19)13(18-17-8)9-6-10(15)12(21)7-11(9)20/h6-7,16,20-21H,2-5H2,1H3,(H,17,18)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))
BDBM50447696
PNG
(CHEMBL3112968)
Show SMILES NC[C@@]1(CC[C@@H](CC1)N1CCc2c(nc(nc2C1=O)C(F)(F)F)C1CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C24H26ClF3N4O/c25-16-3-1-2-15(12-16)23(13-29)9-6-17(7-10-23)32-11-8-18-19(14-4-5-14)30-22(24(26,27)28)31-20(18)21(32)33/h1-3,12,14,17H,4-11,13,29H2/t17-,23-
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n/an/a 3.50E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP9


Bioorg Med Chem Lett 24: 731-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.118
BindingDB Entry DOI: 10.7270/Q27W6DPZ
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15384
PNG
(8-(2,5-dimethoxybenzyl)-2-fluoro-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
Show InChI InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
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n/an/a 4.10E+3n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM15384
PNG
(8-(2,5-dimethoxybenzyl)-2-fluoro-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
Show InChI InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
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n/an/a 4.10E+3n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182705
PNG
(4-chloro-6-(4-(4-ethylpiperazin-1-yl)-1H-pyrazol-3...)
Show SMILES CCN1CCN(CC1)c1c[nH]nc1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C15H19ClN4O2/c1-2-19-3-5-20(6-4-19)12-9-17-18-15(12)10-7-11(16)14(22)8-13(10)21/h7-9,21-22H,2-6H2,1H3,(H,17,18)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182710
PNG
(4-chloro-6-(4-(4-phenethylpiperazin-1-yl)-1H-pyraz...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1N1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C21H23ClN4O2/c22-17-12-16(19(27)13-20(17)28)21-18(14-23-24-21)26-10-8-25(9-11-26)7-6-15-4-2-1-3-5-15/h1-5,12-14,27-28H,6-11H2,(H,23,24)
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n/an/a 4.40E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50447694
PNG
(CHEMBL3112967)
Show SMILES NC[C@@]1(CC[C@@H](CC1)N1CCn2c(nnc2C(F)(F)F)C1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H21ClF3N5O/c20-13-3-1-2-12(10-13)18(11-24)6-4-14(5-7-18)27-8-9-28-15(16(27)29)25-26-17(28)19(21,22)23/h1-3,10,14H,4-9,11,24H2/t14-,18-
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n/an/a 4.50E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 24: 731-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.118
BindingDB Entry DOI: 10.7270/Q27W6DPZ
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182709
PNG
(4-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-...)
Show SMILES CS(=O)(=O)c1ccc(CN2CCN(CC2)c2c[nH]nc2-c2cc(CCc3ccccc3)c(O)cc2O)cc1
Show InChI InChI=1S/C29H32N4O4S/c1-38(36,37)24-11-8-22(9-12-24)20-32-13-15-33(16-14-32)26-19-30-31-29(26)25-17-23(27(34)18-28(25)35)10-7-21-5-3-2-4-6-21/h2-6,8-9,11-12,17-19,34-35H,7,10,13-16,20H2,1H3,(H,30,31)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15397
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-fluoropheny...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C17H13ClFN3O3/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(19)4-2-9/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)
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n/an/a 5.35E+3n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15398
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-{[3-(trifluorom...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)NCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H13ClF3N3O3/c19-13-5-11(14(26)6-15(13)27)16-12(8-24-25-16)17(28)23-7-9-2-1-3-10(4-9)18(20,21)22/h1-6,8,26-27H,7H2,(H,23,28)(H,24,25)
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n/an/a 5.40E+3n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182703
PNG
(4-bromo-6-(4-(4-(ethylamino)piperidin-1-yl)-1H-pyr...)
Show SMILES CCNC1CCN(CC1)c1c[nH]nc1-c1cc(Br)c(O)cc1O
Show InChI InChI=1S/C16H21BrN4O2/c1-2-18-10-3-5-21(6-4-10)13-9-19-20-16(13)11-7-12(17)15(23)8-14(11)22/h7-10,18,22-23H,2-6H2,1H3,(H,19,20)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15395
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-methoxyphen...)
Show SMILES COc1ccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C18H16ClN3O4/c1-26-11-4-2-10(3-5-11)8-20-18(25)13-9-21-22-17(13)12-6-14(19)16(24)7-15(12)23/h2-7,9,23-24H,8H2,1H3,(H,20,25)(H,21,22)
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n/an/a 6.00E+3n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15389
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-methoxypheny...)
Show SMILES COc1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C17H14ClN3O4/c1-25-10-4-2-9(3-5-10)20-17(24)12-8-19-21-16(12)11-6-13(18)15(23)7-14(11)22/h2-8,22-23H,1H3,(H,19,21)(H,20,24)
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n/an/a 6.00E+3n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182714
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(pipera...)
Show SMILES CCNC(=O)c1[nH]nc(c1N1CCNCC1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 ATPase activity


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182718
PNG
(4-(4-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-5-methy...)
Show SMILES CCc1cc(-c2n[nH]c(C)c2-c2cccc3OCCOc23)c(O)cc1O
Show InChI InChI=1S/C20H20N2O4/c1-3-12-9-14(16(24)10-15(12)23)19-18(11(2)21-22-19)13-5-4-6-17-20(13)26-8-7-25-17/h4-6,9-10,23-24H,3,7-8H2,1-2H3,(H,21,22)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 ATPase activity


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15390
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-chlorophenyl...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H11Cl2N3O3/c17-8-1-3-9(4-2-8)20-16(24)11-7-19-21-15(11)10-5-12(18)14(23)6-13(10)22/h1-7,22-23H,(H,19,21)(H,20,24)
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n/an/a 6.90E+3n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15386
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-phenyl-1H-pyraz...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C16H12ClN3O3/c17-12-6-10(13(21)7-14(12)22)15-11(8-18-20-15)16(23)19-9-4-2-1-3-5-9/h1-8,21-22H,(H,18,20)(H,19,23)
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n/an/a 7.10E+3n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (Human))
BDBM50447696
PNG
(CHEMBL3112968)
Show SMILES NC[C@@]1(CC[C@@H](CC1)N1CCc2c(nc(nc2C1=O)C(F)(F)F)C1CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C24H26ClF3N4O/c25-16-3-1-2-15(12-16)23(13-29)9-6-17(7-10-23)32-11-8-18-19(14-4-5-14)30-22(24(26,27)28)31-20(18)21(32)33/h1-3,12,14,17H,4-11,13,29H2/t17-,23-
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n/an/a 7.40E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP8


Bioorg Med Chem Lett 24: 731-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.118
BindingDB Entry DOI: 10.7270/Q27W6DPZ
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182715
PNG
(4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZE...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1N1CCNCC1
Show InChI InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
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n/an/a 8.20E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 ATPase activity


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182716
PNG
(5-(4-Piperazin-1-yl-1H-pyrazol-3-yl)-biphenyl-2,4-...)
Show SMILES Oc1cc(O)c(cc1-c1n[nH]cc1N1CCNCC1)-c1ccccc1
Show InChI InChI=1S/C19H20N4O2/c24-17-11-18(25)15(10-14(17)13-4-2-1-3-5-13)19-16(12-21-22-19)23-8-6-20-7-9-23/h1-5,10-12,20,24-25H,6-9H2,(H,21,22)
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n/an/a 8.50E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182717
PNG
(4-chloro-6-(4-(4-methylpiperazin-1-yl)-1H-pyrazol-...)
Show SMILES CN1CCN(CC1)c1c[nH]nc1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C14H17ClN4O2/c1-18-2-4-19(5-3-18)11-8-16-17-14(11)9-6-10(15)13(21)7-12(9)20/h6-8,20-21H,2-5H2,1H3,(H,16,17)
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n/an/a 8.80E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))
BDBM50447695
PNG
(CHEMBL3112966)
Show SMILES NC[C@@]1(CC[C@@H](CC1)N1CCCCC1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C18H25ClN2O/c19-15-5-3-4-14(12-15)18(13-20)9-7-16(8-10-18)21-11-2-1-6-17(21)22/h3-5,12,16H,1-2,6-11,13,20H2/t16-,18-
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n/an/a 9.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP9


Bioorg Med Chem Lett 24: 731-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.118
BindingDB Entry DOI: 10.7270/Q27W6DPZ
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182714
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(pipera...)
Show SMILES CCNC(=O)c1[nH]nc(c1N1CCNCC1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)
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n/an/a 9.50E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182716
PNG
(5-(4-Piperazin-1-yl-1H-pyrazol-3-yl)-biphenyl-2,4-...)
Show SMILES Oc1cc(O)c(cc1-c1n[nH]cc1N1CCNCC1)-c1ccccc1
Show InChI InChI=1S/C19H20N4O2/c24-17-11-18(25)15(10-14(17)13-4-2-1-3-5-13)19-16(12-21-22-19)23-8-6-20-7-9-23/h1-5,10-12,20,24-25H,6-9H2,(H,21,22)
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n/an/a 9.60E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 ATPase activity


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182700
PNG
(4-phenethyl-6-(4-(piperazin-1-yl)-1H-pyrazol-3-yl)...)
Show SMILES Oc1cc(O)c(cc1CCc1ccccc1)-c1n[nH]cc1N1CCNCC1
Show InChI InChI=1S/C21H24N4O2/c26-19-13-20(27)17(12-16(19)7-6-15-4-2-1-3-5-15)21-18(14-23-24-21)25-10-8-22-9-11-25/h1-5,12-14,22,26-27H,6-11H2,(H,23,24)
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n/an/a 9.60E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 ATPase activity


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182711
PNG
(4-bromo-6-(4-(piperazin-1-yl)-1H-pyrazol-3-yl)benz...)
Show SMILES Oc1cc(O)c(cc1Br)-c1n[nH]cc1N1CCNCC1
Show InChI InChI=1S/C13H15BrN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
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n/an/a 9.70E+3n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50447696
PNG
(CHEMBL3112968)
Show SMILES NC[C@@]1(CC[C@@H](CC1)N1CCc2c(nc(nc2C1=O)C(F)(F)F)C1CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C24H26ClF3N4O/c25-16-3-1-2-15(12-16)23(13-29)9-6-17(7-10-23)32-11-8-18-19(14-4-5-14)30-22(24(26,27)28)31-20(18)21(32)33/h1-3,12,14,17H,4-11,13,29H2/t17-,23-
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n/an/a 1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 24: 731-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.118
BindingDB Entry DOI: 10.7270/Q27W6DPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50447699
PNG
(CHEMBL3112960)
Show SMILES NC[C@@]1(CC[C@@H](CC1)n1nc(ccc1=O)-c1cccnc1)c1cccc(Cl)c1
Show InChI InChI=1S/C22H23ClN4O/c23-18-5-1-4-17(13-18)22(15-24)10-8-19(9-11-22)27-21(28)7-6-20(26-27)16-3-2-12-25-14-16/h1-7,12-14,19H,8-11,15,24H2/t19-,22-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 24: 731-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.118
BindingDB Entry DOI: 10.7270/Q27W6DPZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15396
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-[(3-methoxyphen...)
Show SMILES COc1cccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)c1
Show InChI InChI=1S/C18H16ClN3O4/c1-26-11-4-2-3-10(5-11)8-20-18(25)13-9-21-22-17(13)12-6-14(19)16(24)7-15(12)23/h2-7,9,23-24H,8H2,1H3,(H,20,25)(H,21,22)
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n/an/a 1.07E+4n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (Human))
BDBM50447695
PNG
(CHEMBL3112966)
Show SMILES NC[C@@]1(CC[C@@H](CC1)N1CCCCC1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C18H25ClN2O/c19-15-5-3-4-14(12-15)18(13-20)9-7-16(8-10-18)21-11-2-1-6-17(21)22/h3-5,12,16H,1-2,6-11,13,20H2/t16-,18-
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n/an/a 1.08E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP8


Bioorg Med Chem Lett 24: 731-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.118
BindingDB Entry DOI: 10.7270/Q27W6DPZ
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182705
PNG
(4-chloro-6-(4-(4-ethylpiperazin-1-yl)-1H-pyrazol-3...)
Show SMILES CCN1CCN(CC1)c1c[nH]nc1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C15H19ClN4O2/c1-2-19-3-5-20(6-4-19)12-9-17-18-15(12)10-7-11(16)14(22)8-13(10)21/h7-9,21-22H,2-6H2,1H3,(H,17,18)
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n/an/a 1.17E+4n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 ATPase activity


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15388
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(3-methoxypheny...)
Show SMILES COc1cccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)c1
Show InChI InChI=1S/C17H14ClN3O4/c1-25-10-4-2-3-9(5-10)20-17(24)12-8-19-21-16(12)11-6-13(18)15(23)7-14(11)22/h2-8,22-23H,1H3,(H,19,21)(H,20,24)
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n/an/a 1.17E+4n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15394
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carbox...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C17H14ClN3O3/c18-13-6-11(14(22)7-15(13)23)16-12(9-20-21-16)17(24)19-8-10-4-2-1-3-5-10/h1-7,9,22-23H,8H2,(H,19,24)(H,20,21)
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n/an/a 1.28E+4n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))
BDBM50447694
PNG
(CHEMBL3112967)
Show SMILES NC[C@@]1(CC[C@@H](CC1)N1CCn2c(nnc2C(F)(F)F)C1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H21ClF3N5O/c20-13-3-1-2-12(10-13)18(11-24)6-4-14(5-7-18)27-8-9-28-15(16(27)29)25-26-17(28)19(21,22)23/h1-3,10,14H,4-9,11,24H2/t14-,18-
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n/an/a 1.30E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP9


Bioorg Med Chem Lett 24: 731-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.118
BindingDB Entry DOI: 10.7270/Q27W6DPZ
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15359
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 1.34E+4n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM15359
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50182713
PNG
(4-(4-(4-(4-(methylsulfonyl)benzylamino)piperidin-1...)
Show SMILES CS(=O)(=O)c1ccc(CNC2CCN(CC2)c2c[nH]nc2-c2cc(Br)c(O)cc2O)cc1
Show InChI InChI=1S/C22H25BrN4O4S/c1-32(30,31)16-4-2-14(3-5-16)12-24-15-6-8-27(9-7-15)19-13-25-26-22(19)17-10-18(23)21(29)11-20(17)28/h2-5,10-11,13,15,24,28-29H,6-9,12H2,1H3,(H,25,26)
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n/an/a 1.39E+4n/an/an/an/an/an/a



Vernalis Ltd

Curated by ChEMBL


Assay Description
Inhibition of HSP90 by FP assay


Bioorg Med Chem Lett 16: 2543-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.099
BindingDB Entry DOI: 10.7270/Q2G44PWS
More data for this
Ligand-Target Pair
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