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PubChem AID 434945

Compile data set for download or QSAR
Found 20 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
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM40563
PNG
(5-bromanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thio...)
Show SMILES Brc1ccc(s1)C(=O)Nc1nc(cs1)-c1ccccn1
Show InChI InChI=1S/C13H8BrN3OS2/c14-11-5-4-10(20-11)12(18)17-13-16-9(7-19-13)8-3-1-2-6-15-8/h1-7H,(H,16,17,18)
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n/an/an/an/a 1.57E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM34677
PNG
(3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione...)
Show SMILES Cc1ccc(cc1)C(=O)c1coc-2c1C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C20H12O4/c1-11-6-8-12(9-7-11)17(21)15-10-24-20-14-5-3-2-4-13(14)18(22)19(23)16(15)20/h2-10H,1H3
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n/an/an/an/a 9.27E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM68338
PNG
((2Z)-2-(phenylmethylene)-4,9-dihydro-3H-carbazol-1...)
Show SMILES O=C1c2[nH]c3ccccc3c2CC\C1=C\c1ccccc1
Show InChI InChI=1S/C19H15NO/c21-19-14(12-13-6-2-1-3-7-13)10-11-16-15-8-4-5-9-17(15)20-18(16)19/h1-9,12,20H,10-11H2/b14-12-
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Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM64576
PNG
((3Z)-5-ethyl-3-(2-oxidanylidene-2-thiophen-2-yl-et...)
Show SMILES CCc1ccc2NC(=O)\C(=C/C(=O)c3cccs3)c2c1
Show InChI InChI=1S/C16H13NO2S/c1-2-10-5-6-13-11(8-10)12(16(19)17-13)9-14(18)15-4-3-7-20-15/h3-9H,2H2,1H3,(H,17,19)/b12-9-
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n/an/an/an/a 5.99E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM60225
PNG
(4-fluoranyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol...)
Show SMILES COc1ccc(cc1)-c1nnc(NC(=O)c2ccc(F)cc2)o1
Show InChI InChI=1S/C16H12FN3O3/c1-22-13-8-4-11(5-9-13)15-19-20-16(23-15)18-14(21)10-2-6-12(17)7-3-10/h2-9H,1H3,(H,18,20,21)
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Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM58327
PNG
(MLS001204085 | N-[(4-Chloro-phenyl)-(8-hydroxy-qui...)
Show SMILES CCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O
Show InChI InChI=1S/C20H19ClN2O2/c1-2-4-17(24)23-18(14-6-9-15(21)10-7-14)16-11-8-13-5-3-12-22-19(13)20(16)25/h3,5-12,18,25H,2,4H2,1H3,(H,23,24)
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Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM64768
PNG
(4,5,6,7-tetrafluoro-2-methyl-N-[3-(trifluoromethyl...)
Show SMILES Cc1oc2c(F)c(F)c(F)c(F)c2c1S(=O)(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C16H8F7NO3S/c1-6-15(9-10(17)11(18)12(19)13(20)14(9)27-6)28(25,26)24-8-4-2-3-7(5-8)16(21,22)23/h2-5,24H,1H3
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n/an/an/an/a 9.76E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM68334
PNG
(3-amino-N-[5-[(4-chlorobenzyl)thio]-1,3,4-thiadiaz...)
Show SMILES Nc1nccnc1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
Show InChI InChI=1S/C14H11ClN6OS2/c15-9-3-1-8(2-4-9)7-23-14-21-20-13(24-14)19-12(22)10-11(16)18-6-5-17-10/h1-6H,7H2,(H2,16,18)(H,19,20,22)
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Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM64627
PNG
(2-N-(3,4-dimethylphenyl)-6-(4-methylpiperidin-1-yl...)
Show SMILES CC1CCN(CC1)c1nc(Nc2ccc(C)c(C)c2)nc(N)c1[N+]([O-])=O
Show InChI InChI=1S/C18H24N6O2/c1-11-6-8-23(9-7-11)17-15(24(25)26)16(19)21-18(22-17)20-14-5-4-12(2)13(3)10-14/h4-5,10-11H,6-9H2,1-3H3,(H3,19,20,21,22)
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n/an/an/an/a 9.17E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM68336
PNG
(BRD-K57435385-001-01-8 | N-[5-[(4-chlorobenzyl)thi...)
Show SMILES Clc1ccc(CSc2nnc(NC(=O)c3ccc4ccccc4n3)s2)cc1
Show InChI InChI=1S/C19H13ClN4OS2/c20-14-8-5-12(6-9-14)11-26-19-24-23-18(27-19)22-17(25)16-10-7-13-3-1-2-4-15(13)21-16/h1-10H,11H2,(H,22,23,25)
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Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM64558
PNG
((5,7-dichloroquinolin-8-yl) thiophene-2-carboxylat...)
Show SMILES Clc1cc(Cl)c2cccnc2c1OC(=O)c1cccs1
Show InChI InChI=1S/C14H7Cl2NO2S/c15-9-7-10(16)13(12-8(9)3-1-5-17-12)19-14(18)11-4-2-6-20-11/h1-7H
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n/an/an/an/a>2.85E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM64754
PNG
(3-(2,4-dimethoxyphenyl)-4-keto-N-[2-keto-2-(4-phen...)
Show SMILES COc1ccc(c(OC)c1)-n1nc(C(=O)NCC(=O)N2CCN(CC2)c2ccccc2)c2ccccc2c1=O
Show InChI InChI=1S/C29H29N5O5/c1-38-21-12-13-24(25(18-21)39-2)34-29(37)23-11-7-6-10-22(23)27(31-34)28(36)30-19-26(35)33-16-14-32(15-17-33)20-8-4-3-5-9-20/h3-13,18H,14-17,19H2,1-2H3,(H,30,36)
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Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM64595
PNG
(MLS000555416 | N-[3-(4-Chloro-benzoyl)-4,5,6,7-tet...)
Show SMILES Clc1ccc(cc1)C(=O)c1c(NC(=O)c2cccnc2)sc2CCCCc12
Show InChI InChI=1S/C21H17ClN2O2S/c22-15-9-7-13(8-10-15)19(25)18-16-5-1-2-6-17(16)27-21(18)24-20(26)14-4-3-11-23-12-14/h3-4,7-12H,1-2,5-6H2,(H,24,26)
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n/an/an/an/a 2.76E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM64598
PNG
(6-bromanyl-3-oxidanyl-2-[3-(trifluoromethyl)phenyl...)
Show SMILES On1c(nc2ccc(Br)cc2c1=O)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H8BrF3N2O2/c16-10-4-5-12-11(7-10)14(22)21(23)13(20-12)8-2-1-3-9(6-8)15(17,18)19/h1-7,23H
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n/an/an/an/a 1.73E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM68335
PNG
(1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diaza...)
Show SMILES CCOC(=O)N1C(=S)N(c2ccc(C)cc2)C2(CCCCC2)C1=O
Show InChI InChI=1S/C18H22N2O3S/c1-3-23-17(22)19-15(21)18(11-5-4-6-12-18)20(16(19)24)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12H2,1-2H3
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n/an/an/an/a>2.85E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM44936
PNG
(4-Chloro-benzoic acid N'-[2-(2,2,2-trifluoro-a...)
Show SMILES FC(F)(F)C(=O)C1=C(CCC1)NNC(=O)c1ccc(Cl)cc1 |t:6|
Show InChI InChI=1S/C14H12ClF3N2O2/c15-9-6-4-8(5-7-9)13(22)20-19-11-3-1-2-10(11)12(21)14(16,17)18/h4-7,19H,1-3H2,(H,20,22)
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n/an/an/an/a 1.35E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM64574
PNG
(2,4-bis(chloranyl)-N-[5-(5,6,7,8-tetrahydronaphtha...)
Show SMILES Clc1ccc(C(=O)Nc2nnc(o2)-c2ccc3CCCCc3c2)c(Cl)c1
Show InChI InChI=1S/C19H15Cl2N3O2/c20-14-7-8-15(16(21)10-14)17(25)22-19-24-23-18(26-19)13-6-5-11-3-1-2-4-12(11)9-13/h5-10H,1-4H2,(H,22,24,25)
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n/an/an/an/a 4.66E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM46388
PNG
(3-(4-fluorobenzyl)oxy-2-methyl-quinoline | 3-[(4-f...)
Show SMILES Cc1nc2ccccc2cc1OCc1ccc(F)cc1
Show InChI InChI=1S/C17H14FNO/c1-12-17(10-14-4-2-3-5-16(14)19-12)20-11-13-6-8-15(18)9-7-13/h2-10H,11H2,1H3
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Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM33135
PNG
(3-[(E)-3-(3,4-dimethylphenyl)-1-oxoprop-2-enyl]-2-...)
Show SMILES Cc1ccc(\C=C\C(=O)c2ccccc(=O)c2O)cc1C
Show InChI InChI=1S/C18H16O3/c1-12-7-8-14(11-13(12)2)9-10-16(19)15-5-3-4-6-17(20)18(15)21/h3-11H,1-2H3,(H,20,21)/b10-9+
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n/an/an/an/a 1.29E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Candida dubliniensis CD36)		BDBM64662
PNG
(5-(2-methylpropoxymethyl)-8-quinolinol | 5-(2-meth...)
Show SMILES CC(C)COCc1ccc(O)c2ncccc12
Show InChI InChI=1S/C14H17NO2/c1-10(2)8-17-9-11-5-6-13(16)14-12(11)4-3-7-15-14/h3-7,10,16H,8-9H2,1-2H3
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Broad Institute

Curated by PubChem BioAssay


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

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZP44K0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%