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PubChem AID 588608

Compile data set for download or QSAR
Found 31 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
Multidrug efflux pump


(Candida albicans)		BDBM84145
PNG
(MLS000877364 | SMR000451099 | cid_16682129)
Show SMILES CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(=NO1)c1ccccc1 |c:26|
Show InChI InChI=1S/C25H25FN2O4/c1-16(2)23(30)28-12-10-24(11-13-28)25(15-20(27-32-25)17-6-4-3-5-7-17)22(29)19-14-18(26)8-9-21(19)31-24/h3-9,14,16H,10-13,15H2,1-2H3
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n/an/an/an/a 1.25E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM54667
PNG
(4-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)pheny...)
Show SMILES COc1ccc(cc1)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccccc1C(F)(F)F |c:11|
Show InChI InChI=1S/C23H20F3N3O3S/c1-32-17-10-6-15(7-11-17)22-14-21(19-4-2-3-5-20(19)23(24,25)26)28-29(22)16-8-12-18(13-9-16)33(27,30)31/h2-13,22H,14H2,1H3,(H2,27,30,31)
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n/an/an/an/a 2.26E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM38410
PNG
(2-(2-methoxyphenyl)-9-(3-methylphenyl)-8-oxidanyli...)
Show SMILES COc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1
Show InChI InChI=1S/C20H17N5O3/c1-11-6-5-7-12(10-11)25-19-16(23-20(25)27)15(17(21)26)22-18(24-19)13-8-3-4-9-14(13)28-2/h3-10H,1-2H3,(H2,21,26)(H,23,27)
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n/an/an/an/a 1.72E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM46319
PNG
(3-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)-2-furanyl]me...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2nc3ccccc3s2)C1=O
Show InChI InChI=1S/C18H12N2O4S3/c21-15(22)7-8-20-17(23)14(27-18(20)25)9-10-5-6-12(24-10)16-19-11-3-1-2-4-13(11)26-16/h1-6,9H,7-8H2,(H,21,22)/b14-9-
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n/an/an/an/a 102n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM50957
PNG
((5Z)-2-(p-tolyl)-5-veratrylidene-2-thiazolin-4-one...)
Show SMILES COc1ccc(\C=C2/SC(=NC2=O)c2ccc(C)cc2)cc1OC |c:9|
Show InChI InChI=1S/C19H17NO3S/c1-12-4-7-14(8-5-12)19-20-18(21)17(24-19)11-13-6-9-15(22-2)16(10-13)23-3/h4-11H,1-3H3/b17-11-
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n/an/an/an/a 5.12E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM78662
PNG
(2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrol[1,...)
Show SMILES Clc1ccc(cc1Cl)-c1c[n+](CC(=O)N2c3ccccc3Sc3ccccc23)c2CCCn12
Show InChI InChI=1S/C26H20Cl2N3OS/c27-18-12-11-17(14-19(18)28)22-15-29(25-10-5-13-30(22)25)16-26(32)31-20-6-1-3-8-23(20)33-24-9-4-2-7-21(24)31/h1-4,6-9,11-12,14-15H,5,10,13,16H2/q+1
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n/an/an/an/a 14n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM47467
PNG
(2-(6-methoxy-2-methyl-quinolin-4-yl)sulfanyl-1,3-b...)
Show SMILES COc1ccc2nc(C)cc(Sc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C18H14N2OS2/c1-11-9-17(13-10-12(21-2)7-8-14(13)19-11)23-18-20-15-5-3-4-6-16(15)22-18/h3-10H,1-2H3
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n/an/an/an/a 479n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84146
PNG
(3-(2-methoxyethyl)-2-sulfanylidene-5,6,7,8-tetrahy...)
Show SMILES COCCn1c(=S)[nH]c2sc3CCCCc3c2c1=O
Show InChI InChI=1S/C13H16N2O2S2/c1-17-7-6-15-12(16)10-8-4-2-3-5-9(8)19-11(10)14-13(15)18/h2-7H2,1H3,(H,14,18)
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n/an/an/an/a 12n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84121
PNG
(5-[(4-bromophenyl)methyl]-7-(phenylmethyl)-4-(4-ph...)
Show SMILES Brc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCN(CC4)c4ccccc4)c23)cc1
Show InChI InChI=1S/C30H29BrN6O/c31-24-13-11-23(12-14-24)20-37-27-28(34-26(30(37)38)19-22-7-3-1-4-8-22)32-21-33-29(27)36-17-15-35(16-18-36)25-9-5-2-6-10-25/h1-14,21,26H,15-20H2,(H,32,33,34)
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n/an/an/an/a 2.12E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84148
PNG
(1-cyclohexyl-3-[(2S,3S)-2-[[(4-methoxyphenyl)sulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO
Show InChI InChI=1S/C30H42N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h8,11-16,20-22,27,35H,5-7,9-10,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27+/m0/s1
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n/an/an/an/a 1.01E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM64568
PNG
(1-methyl-3-[(1-methyl-3-indolyl)-(2-pyridinyl)meth...)
Show SMILES Cn1cc(C(c2cn(C)c3ccccc23)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C24H21N3/c1-26-15-19(17-9-3-5-12-22(17)26)24(21-11-7-8-14-25-21)20-16-27(2)23-13-6-4-10-18(20)23/h3-16,24H,1-2H3
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n/an/an/an/a 7.76E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM56422
PNG
(9-anthracenecarboxylic acid [2-[[3-chloro-5-(trifl...)
Show SMILES FC(F)(F)c1cnc(NC(=O)COC(=O)c2c3ccccc3cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H14ClF3N2O3/c24-18-10-15(23(25,26)27)11-28-21(18)29-19(30)12-32-22(31)20-16-7-3-1-5-13(16)9-14-6-2-4-8-17(14)20/h1-11H,12H2,(H,28,29,30)
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n/an/an/an/a 2.30E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM74264
PNG
(4-methyl-3-(4-morpholinylsulfonyl)benzoic acid [2-...)
Show SMILES Cc1ccc(C)c(c1)C(=O)COC(=O)c1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C22H25NO6S/c1-15-4-5-16(2)19(12-15)20(24)14-29-22(25)18-7-6-17(3)21(13-18)30(26,27)23-8-10-28-11-9-23/h4-7,12-13H,8-11,14H2,1-3H3
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n/an/an/an/a 704n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84125
PNG
(1-[2-[4-[2-(3,5-dimethoxyphenyl)-5-methoxy-1-benzo...)
Show SMILES COc1ccc2sc(c(-c3ccc(OCCN4CCCCC4)cc3)c2c1)-c1cc(OC)cc(OC)c1
Show InChI InChI=1S/C30H33NO4S/c1-32-24-11-12-28-27(20-24)29(30(36-28)22-17-25(33-2)19-26(18-22)34-3)21-7-9-23(10-8-21)35-16-15-31-13-5-4-6-14-31/h7-12,17-20H,4-6,13-16H2,1-3H3
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n/an/an/an/a 1.06E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM33060
PNG
(4-(5-methyl-2-furanyl)-2-sulfanylidene-5,6,7,8-tet...)
Show SMILES Cc1ccc(o1)-c1c2CCCCc2[nH]c(=S)c1C#N
Show InChI InChI=1S/C15H14N2OS/c1-9-6-7-13(18-9)14-10-4-2-3-5-12(10)17-15(19)11(14)8-16/h6-7H,2-5H2,1H3,(H,17,19)
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n/an/an/an/a 6.14E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84135
PNG
(MLS000877353 | SMR000451089 | cid_16682116)
Show SMILES Cc1noc(C)c1C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(=NO1)c1ccc(Cl)cc1 |c:31|
Show InChI InChI=1S/C27H23ClFN3O5/c1-15-23(16(2)36-30-15)25(34)32-11-9-26(10-12-32)27(24(33)20-13-19(29)7-8-22(20)35-26)14-21(31-37-27)17-3-5-18(28)6-4-17/h3-8,13H,9-12,14H2,1-2H3
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n/an/an/an/a 1.56E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84120
PNG
(2-(4-methoxyphenyl)ethyl 4-amino-3-nitrobenzoate |...)
Show SMILES COc1ccc(CCOC(=O)c2ccc(N)c(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H16N2O5/c1-22-13-5-2-11(3-6-13)8-9-23-16(19)12-4-7-14(17)15(10-12)18(20)21/h2-7,10H,8-9,17H2,1H3
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n/an/an/an/a 11n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM50874
PNG
((2Z)-2-(2-furanylmethylidene)-6-hydroxy-7-(1-piper...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1CN1CCCCC1)=C\c1ccco1
Show InChI InChI=1S/C19H19NO4/c21-16-7-6-14-18(22)17(11-13-5-4-10-23-13)24-19(14)15(16)12-20-8-2-1-3-9-20/h4-7,10-11,21H,1-3,8-9,12H2/b17-11-
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n/an/an/an/a 9.63E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84142
PNG
(3-(2,6-dimethylphenyl)-2-[2-oxidanylidene-2-(3-oxi...)
Show SMILES Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc23)nc2ccccc2c1=O |(7.18,-2.02,;7.18,-3.56,;5.85,-4.33,;5.85,-5.87,;7.18,-6.64,;8.52,-5.87,;9.85,-6.64,;8.52,-4.33,;9.85,-3.56,;9.85,-2.02,;8.52,-1.25,;8.52,.29,;7.18,1.06,;5.85,.29,;7.18,2.6,;8.52,3.37,;8.52,4.91,;9.85,5.68,;7.18,5.68,;5.85,4.91,;4.47,5.74,;3.08,4.94,;3.08,3.34,;4.47,2.55,;5.85,3.37,;11.19,-1.25,;12.52,-2.02,;13.9,-1.19,;15.29,-1.99,;15.29,-3.59,;13.9,-4.38,;12.52,-3.56,;11.19,-4.33,;11.19,-5.87,)|
Show InChI InChI=1S/C26H22N4O3S/c1-16-8-7-9-17(2)24(16)30-25(33)18-10-3-4-11-19(18)28-26(30)34-15-23(32)29-14-22(31)27-20-12-5-6-13-21(20)29/h3-13H,14-15H2,1-2H3,(H,27,31)
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n/an/an/an/a 10n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84143
PNG
(3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl...)
Show SMILES COc1cccc(C2CC(=NN2S(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1OC |c:9|
Show InChI InChI=1S/C24H24N2O4S/c1-17-12-14-19(15-13-17)31(27,28)26-22(16-21(25-26)18-8-5-4-6-9-18)20-10-7-11-23(29-2)24(20)30-3/h4-15,22H,16H2,1-3H3
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n/an/an/an/a 9.58E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84144
PNG
(9-(3,4-dichlorophenyl)-2-(2-furanyl)-8-oxo-7H-puri...)
Show SMILES NC(=O)c1nc(nc2n(-c3ccc(Cl)c(Cl)c3)c(=O)[nH]c12)-c1ccco1
Show InChI InChI=1S/C16H9Cl2N5O3/c17-8-4-3-7(6-9(8)18)23-15-12(21-16(23)25)11(13(19)24)20-14(22-15)10-2-1-5-26-10/h1-6H,(H2,19,24)(H,21,25)
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n/an/an/an/a 1.40E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84149
PNG
(1-[2-[4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1ccccc1-c1sc2ccccc2c1-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H29NO2S/c1-30-25-11-5-3-9-23(25)28-27(24-10-4-6-12-26(24)32-28)21-13-15-22(16-14-21)31-20-19-29-17-7-2-8-18-29/h3-6,9-16H,2,7-8,17-20H2,1H3
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n/an/an/an/a 1.89E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM51250
PNG
(MLS000737421 | N,N-diethyl-4-[2-(4-phenyl-2-quinol...)
Show SMILES CCN(CC)c1ccc(C=Cc2cc(-c3ccccc3)c3ccccc3n2)cc1
Show InChI InChI=1S/C27H26N2/c1-3-29(4-2)24-18-15-21(16-19-24)14-17-23-20-26(22-10-6-5-7-11-22)25-12-8-9-13-27(25)28-23/h5-20H,3-4H2,1-2H3
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n/an/an/an/a 3.32E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM60889
PNG
(2-[(5E)-5-(3,4-dihydroxybenzylidene)-4-keto-2-thio...)
Show SMILES OC(=O)C(N1C(=S)S\C(=C\c2ccc(O)c(O)c2)C1=O)c1ccccc1
Show InChI InChI=1S/C18H13NO5S2/c20-12-7-6-10(8-13(12)21)9-14-16(22)19(18(25)26-14)15(17(23)24)11-4-2-1-3-5-11/h1-9,15,20-21H,(H,23,24)/b14-9+
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n/an/an/an/a 2.72E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84122
PNG
(2-[4-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1ccc2sc(c(-c3ccc(OCCN(C)C)cc3)c2c1)-c1ccccc1OC
Show InChI InChI=1S/C26H27NO3S/c1-27(2)15-16-30-19-11-9-18(10-12-19)25-22-17-20(28-3)13-14-24(22)31-26(25)21-7-5-6-8-23(21)29-4/h5-14,17H,15-16H2,1-4H3
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n/an/an/an/a 1.05E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84136
PNG
(MLS000877345 | SMR000451085 | cid_16682183)
Show SMILES CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(=NO1)c1ccc(Cl)cc1 |c:26|
Show InChI InChI=1S/C25H24ClFN2O4/c1-15(2)23(31)29-11-9-24(10-12-29)25(22(30)19-13-18(27)7-8-21(19)32-24)14-20(28-33-25)16-3-5-17(26)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3
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n/an/an/an/a 3.17E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84141
PNG
(4-[2-[4-[5-methoxy-2-(2-methoxyphenyl)-1-benzothio...)
Show SMILES COc1ccc2sc(c(-c3ccc(OCCN4CCOCC4)cc3)c2c1)-c1ccccc1OC
Show InChI InChI=1S/C28H29NO4S/c1-30-22-11-12-26-24(19-22)27(28(34-26)23-5-3-4-6-25(23)31-2)20-7-9-21(10-8-20)33-18-15-29-13-16-32-17-14-29/h3-12,19H,13-18H2,1-2H3
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n/an/an/an/a 1.06E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84126
PNG
(4-[2-[4-[2-(3,5-dimethoxyphenyl)-5-methoxy-1-benzo...)
Show SMILES COc1ccc2sc(c(-c3ccc(OCCN4CCOCC4)cc3)c2c1)-c1cc(OC)cc(OC)c1
Show InChI InChI=1S/C29H31NO5S/c1-31-23-8-9-27-26(19-23)28(29(36-27)21-16-24(32-2)18-25(17-21)33-3)20-4-6-22(7-5-20)35-15-12-30-10-13-34-14-11-30/h4-9,16-19H,10-15H2,1-3H3
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n/an/an/an/a 1.37E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM65186
PNG
(Dodecyl-dimethyl-prop-2-ynyl-ammonium | MLS0005904...)
Show SMILES CCCCCCCCCCCC[N+](C)(C)CC#C
Show InChI InChI=1S/C17H34N/c1-5-7-8-9-10-11-12-13-14-15-17-18(3,4)16-6-2/h2H,5,7-17H2,1,3-4H3/q+1
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n/an/an/an/a 312n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84131
PNG
(2-benzamidoacetic acid [2-[2-methyl-5-(4-morpholin...)
Show SMILES Cc1ccc(cc1NC(=O)COC(=O)CNC(=O)c1ccccc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C22H25N3O7S/c1-16-7-8-18(33(29,30)25-9-11-31-12-10-25)13-19(16)24-20(26)15-32-21(27)14-23-22(28)17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,23,28)(H,24,26)
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n/an/an/an/a 65n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84147
PNG
(2,6-Dichloro-4-(1,2-dihydro-3,9,9a-triaza-fluoren-...)
Show SMILES Nc1c(Cl)cc(cc1Cl)C1=NCCn2nc3ccccc3c12 |t:10|
Show InChI InChI=1S/C16H12Cl2N4/c17-11-7-9(8-12(18)14(11)19)15-16-10-3-1-2-4-13(10)21-22(16)6-5-20-15/h1-4,7-8H,5-6,19H2
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n/an/an/an/a 3.99E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B9F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%