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PubChem AID 2400

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64547
PNG
(MLS000095477 | N-(2-furanylmethyl)-5-oxo-1-sulfany...)
Show SMILES O=C(NCc1ccco1)c1sc(=S)n2c1[nH]c(=O)c1ccccc21
Show InChI InChI=1S/C16H11N3O3S2/c20-14-10-5-1-2-6-11(10)19-13(18-14)12(24-16(19)23)15(21)17-8-9-4-3-7-22-9/h1-7H,8H2,(H,17,21)(H,18,20)
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Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM42715
PNG
(3-(4-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}b...)
Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1
Show InChI InChI=1S/C26H23FN4O3/c27-20-9-11-21(12-10-20)29-13-15-30(16-14-29)24(32)19-7-5-18(6-8-19)17-31-25(33)22-3-1-2-4-23(22)28-26(31)34/h1-12H,13-17H2,(H,28,34)
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Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM34573
PNG
((1-oxidospiro[benzimidazol-1-ium-2,1'-cyclohexane]...)
Show SMILES [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC11CCCCC1 |c:1,16|
Show InChI InChI=1S/C18H19N3O/c22-21-17-10-9-15(19-14-7-3-1-4-8-14)13-16(17)20-18(21)11-5-2-6-12-18/h1,3-4,7-10,13,19H,2,5-6,11-12H2
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Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM37650
PNG
(3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl...)
Show SMILES COc1ccc(OC)c(c1)C1C(C(=O)c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1
Show InChI InChI=1S/C25H20N2O7/c1-13-10-20(26-34-13)27-22(16-12-15(31-2)8-9-18(16)32-3)21(24(29)25(27)30)23(28)19-11-14-6-4-5-7-17(14)33-19/h4-12,21-22H,1-3H3
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Broad Institute

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Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64546
PNG
(4-ethyl-3-(2-methyl-5-thiophen-2-yl-thieno[2,3-d]p...)
Show SMILES CCn1c(Sc2nc(C)nc3scc(-c4cccs4)c23)n[nH]c1=O
Show InChI InChI=1S/C15H13N5OS3/c1-3-20-14(21)18-19-15(20)24-13-11-9(10-5-4-6-22-10)7-23-12(11)16-8(2)17-13/h4-7H,3H2,1-2H3,(H,18,21)
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n/an/an/an/a 3.07E+4n/an/an/an/a



Broad Institute

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Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64537
PNG
(MLS000029439 | N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-...)
Show SMILES CCc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2C)s1
Show InChI InChI=1S/C16H17N5OS2/c1-3-14-19-20-15(24-14)18-13(22)10-23-16-17-9-12(21(16)2)11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3,(H,18,20,22)
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n/an/an/an/a 2.31E+4n/an/an/an/a



Broad Institute

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Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64539
PNG
((6E)-2-methoxy-6-[4-(propan-2-ylamino)-1H-quinazol...)
Show SMILES COc1cccc(c1O)-c1nc(NC(C)C)c2ccccc2n1
Show InChI InChI=1S/C18H19N3O2/c1-11(2)19-17-12-7-4-5-9-14(12)20-18(21-17)13-8-6-10-15(23-3)16(13)22/h4-11,22H,1-3H3,(H,19,20,21)
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n/an/an/an/a 5.45E+4n/an/an/an/a



Broad Institute

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Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64541
PNG
(1-[2-(dimethylamino)ethylamino]-3-methyl-2-prop-2-...)
Show SMILES CN(C)CCNc1c(CC=C)c(C)c(C#N)c2nc3ccccc3n12
Show InChI InChI=1S/C20H23N5/c1-5-8-15-14(2)16(13-21)20-23-17-9-6-7-10-18(17)25(20)19(15)22-11-12-24(3)4/h5-7,9-10,22H,1,8,11-12H2,2-4H3
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Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64543
PNG
(2-(1,3-benzothiazol-2-yl)-1-(2,4-dihydroxyphenyl)e...)
Show SMILES Oc1ccc(C(=O)Cc2nc3ccccc3s2)c(O)c1
Show InChI InChI=1S/C15H11NO3S/c17-9-5-6-10(12(18)7-9)13(19)8-15-16-11-3-1-2-4-14(11)20-15/h1-7,17-18H,8H2
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Curated by PubChem BioAssay


Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64545
PNG
(3,5-dimethyl-1-phenyl-4-pyrazolecarboxylic acid [3...)
Show SMILES Cc1nn(c(C)c1C(=O)OCC(=O)C(C#N)c1nc2ccccc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C23H19N5O3/c1-14-21(15(2)28(27-14)16-8-4-3-5-9-16)23(30)31-13-20(29)17(12-24)22-25-18-10-6-7-11-19(18)26-22/h3-11,17H,13H2,1-2H3,(H,25,26)
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Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64542
PNG
(5-(dimethylcarbamoyloxy)-2-methyl-benzofuran-3-car...)
Show SMILES CC(C)OC(=O)c1c(C)oc2ccc(OC(=O)N(C)C)cc12
Show InChI InChI=1S/C16H19NO5/c1-9(2)20-15(18)14-10(3)21-13-7-6-11(8-12(13)14)22-16(19)17(4)5/h6-9H,1-5H3
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Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM54164
PNG
(4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(...)
Show SMILES COc1ccc(cc1)-c1nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N2CCc3ccccc3C2)o1
Show InChI InChI=1S/C25H22N4O5S/c1-33-21-10-6-19(7-11-21)24-27-28-25(34-24)26-23(30)18-8-12-22(13-9-18)35(31,32)29-15-14-17-4-2-3-5-20(17)16-29/h2-13H,14-16H2,1H3,(H,26,28,30)
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Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM37653
PNG
(3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl...)
Show SMILES COc1cccc(C2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1OC
Show InChI InChI=1S/C25H20N2O7/c1-13-11-19(26-34-13)27-21(15-8-6-10-17(31-2)24(15)32-3)20(23(29)25(27)30)22(28)18-12-14-7-4-5-9-16(14)33-18/h4-12,20-21H,1-3H3
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n/an/an/an/a 1.72E+4n/an/an/an/a



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Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64540
PNG
(4-[4-[(E)-3-phenylprop-2-enyl]-1-piperazinyl]benzo...)
Show SMILES C(\C=C\c1ccccc1)N1CCN(CC1)c1ncnc2c3ccccc3oc12
Show InChI InChI=1S/C23H22N4O/c1-2-7-18(8-3-1)9-6-12-26-13-15-27(16-14-26)23-22-21(24-17-25-23)19-10-4-5-11-20(19)28-22/h1-11,17H,12-16H2/b9-6+
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Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64548
PNG
(MLS000087310 | N-(3-cyano-4,5,6,7-tetrahydro-1-ben...)
Show SMILES Cc1cc(no1)C(=O)Nc1sc2CCCCc2c1C#N
Show InChI InChI=1S/C14H13N3O2S/c1-8-6-11(17-19-8)13(18)16-14-10(7-15)9-4-2-3-5-12(9)20-14/h6H,2-5H2,1H3,(H,16,18)
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n/an/an/an/a 2.49E+4n/an/an/an/a



Broad Institute

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Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64549
PNG
(4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[5-(4-m...)
Show SMILES COc1ccc(cc1)-c1nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N2CCCc3ccccc23)o1
Show InChI InChI=1S/C25H22N4O5S/c1-33-20-12-8-19(9-13-20)24-27-28-25(34-24)26-23(30)18-10-14-21(15-11-18)35(31,32)29-16-4-6-17-5-2-3-7-22(17)29/h2-3,5,7-15H,4,6,16H2,1H3,(H,26,28,30)
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Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM36903
PNG
(1-[(2,4-dimethoxyphenyl)-(4-morpholinyl)methyl]-2-...)
Show SMILES COc1ccc(C(N2CCOCC2)c2c(O)ccc3ccccc23)c(OC)c1
Show InChI InChI=1S/C23H25NO4/c1-26-17-8-9-19(21(15-17)27-2)23(24-11-13-28-14-12-24)22-18-6-4-3-5-16(18)7-10-20(22)25/h3-10,15,23,25H,11-14H2,1-2H3
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64544
PNG
(7-[(1,3-benzothiazol-2-ylamino)-(2-furanyl)methyl]...)
Show SMILES Oc1c(ccc2cccnc12)C(Nc1nc2ccccc2s1)c1ccco1
Show InChI InChI=1S/C21H15N3O2S/c25-20-14(10-9-13-5-3-11-22-18(13)20)19(16-7-4-12-26-16)24-21-23-15-6-1-2-8-17(15)27-21/h1-12,19,25H,(H,23,24)
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n/an/an/an/a 3.34E+4n/an/an/an/a



Broad Institute

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Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM38968
PNG
(MLS000086346 | N-[5-(5-chloranylthiophen-2-yl)-1,3...)
Show SMILES CC1(C)COCN1S(=O)(=O)c1ccc(cc1)C(=O)Nc1nnc(o1)-c1ccc(Cl)s1
Show InChI InChI=1S/C18H17ClN4O5S2/c1-18(2)9-27-10-23(18)30(25,26)12-5-3-11(4-6-12)15(24)20-17-22-21-16(28-17)13-7-8-14(19)29-13/h3-8H,9-10H2,1-2H3,(H,20,22,24)
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n/an/an/an/a 2.22E+4n/an/an/an/a



Broad Institute

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM64538
PNG
(MLS000030000 | N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-...)
Show SMILES CCc1nnc(NC(=O)CN2CCN(CC2)c2nc(cs2)-c2ccccc2)s1
Show InChI InChI=1S/C19H22N6OS2/c1-2-17-22-23-18(28-17)21-16(26)12-24-8-10-25(11-9-24)19-20-15(13-27-19)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,21,23,26)
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Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM36888
PNG
(4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimid[5,4...)
Show SMILES C1Cc2ccccc2CN1c1ncnc2c3ccccc3[nH]c12
Show InChI InChI=1S/C19H16N4/c1-2-6-14-11-23(10-9-13(14)5-1)19-18-17(20-12-21-19)15-7-3-4-8-16(15)22-18/h1-8,12,22H,9-11H2
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n/an/an/an/a>1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
ATP-dependent molecular chaperone HSP82


(Candida albicans)		BDBM34358
PNG
(4-[benzyl(ethyl)sulfamoyl]-N-[5-(2-methoxyphenyl)-...)
Show SMILES CCN(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C(=O)Nc1nnc(o1)-c1ccccc1OC
Show InChI InChI=1S/C25H24N4O5S/c1-3-29(17-18-9-5-4-6-10-18)35(31,32)20-15-13-19(14-16-20)23(30)26-25-28-27-24(34-25)21-11-7-8-12-22(21)33-2/h4-16H,3,17H2,1-2H3,(H,26,28,30)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
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PC sid
UniChem

Similars
PCBioAssay
n/an/an/an/a 1.99E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, stress response Assay Overview: Method for determining if compound acts as Hsp90 inh...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986HQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%