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PubChem AID 588604

Compile data set for download or QSAR
Found 33 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 resistance protein CDR2


(Candida albicans)		BDBM46797
PNG
(MLS000730367 | N'-(3-allyl-7-methyl-2,4-dioxo-...)
Show SMILES CN(C)C=Nc1cc2nc3[nH]c(=O)n(CC=C)c(=O)c3nc2cc1C |w:4.4|
Show InChI InChI=1S/C17H18N6O2/c1-5-6-23-16(24)14-15(21-17(23)25)20-13-8-11(18-9-22(3)4)10(2)7-12(13)19-14/h5,7-9H,1,6H2,2-4H3,(H,20,21,25)
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n/an/an/an/a 1.62E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM58334
PNG
((5Z)-2-(4-ethylanilino)-5-(4-hydroxy-3,5-dimethoxy...)
Show SMILES CCc1ccc(NC2=NC(=O)C(S2)=Cc2cc(OC)c(O)c(OC)c2)cc1 |w:13.14,t:7|
Show InChI InChI=1S/C20H20N2O4S/c1-4-12-5-7-14(8-6-12)21-20-22-19(24)17(27-20)11-13-9-15(25-2)18(23)16(10-13)26-3/h5-11,23H,4H2,1-3H3,(H,21,22,24)
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n/an/an/an/a 1.92E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM78897
PNG
(4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-2-imidazoli...)
Show SMILES NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1 |t:1|
Show InChI InChI=1S/C20H31N3O/c21-20-22-15-18(14-17-9-11-19(24)12-10-17)23(20)13-5-4-8-16-6-2-1-3-7-16/h9-12,16,18,24H,1-8,13-15H2,(H2,21,22)/t18-/m1/s1
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n/an/an/an/a 2.73E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM51787
PNG
(2-chloranyl-4-[5-[(1-oxidanylidene-[1,3]thiazolo[3...)
Show SMILES OC(=O)c1ccc(cc1Cl)-c1ccc(C=c2sc3nc4ccccc4n3c2=O)o1
Show InChI InChI=1S/C21H11ClN2O4S/c22-14-9-11(5-7-13(14)20(26)27)17-8-6-12(28-17)10-18-19(25)24-16-4-2-1-3-15(16)23-21(24)29-18/h1-10H,(H,26,27)
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n/an/an/an/a 2.03E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84123
PNG
(1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothio...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H31NO3S/c1-31-24-8-6-7-22(19-24)29-28(26-20-25(32-2)13-14-27(26)34-29)21-9-11-23(12-10-21)33-18-17-30-15-4-3-5-16-30/h6-14,19-20H,3-5,15-18H2,1-2H3
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n/an/an/an/a 1.12E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM60044
PNG
(2-keto-1H-pyridine-3-carboxylic acid [2-[1-(4-fluo...)
Show SMILES Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C20H17FN2O4/c1-12-10-17(13(2)23(12)15-7-5-14(21)6-8-15)18(24)11-27-20(26)16-4-3-9-22-19(16)25/h3-10H,11H2,1-2H3,(H,22,25)
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n/an/an/an/a 6.22E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM51304
PNG
((3Z)-3-[(2-phenyl-1H-imidazol-5-yl)methylene]oxind...)
Show SMILES O=C1Nc2ccccc2C1=Cc1cnc([nH]1)-c1ccccc1 |w:10.12|
Show InChI InChI=1S/C18H13N3O/c22-18-15(14-8-4-5-9-16(14)21-18)10-13-11-19-17(20-13)12-6-2-1-3-7-12/h1-11H,(H,19,20)(H,21,22)
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n/an/an/an/a 3.89E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM75165
PNG
((2E,3Z)-2-(5-methyl-1,3-dihydrobenzimidazol-2-ylid...)
Show SMILES Cc1ccc2nc([nH]c2c1)C(=Cc1ccc(O)c(O)c1)C#N |w:11.13|
Show InChI InChI=1S/C17H13N3O2/c1-10-2-4-13-14(6-10)20-17(19-13)12(9-18)7-11-3-5-15(21)16(22)8-11/h2-8,21-22H,1H3,(H,19,20)/b12-7+
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n/an/an/an/a 2.17E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(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 4.78E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(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 1.02E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(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 1.21E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM71260
PNG
(4-amyl-8-[1-[4-(dimethylamino)phenyl]-3-(3-methylp...)
Show SMILES CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(cc3)N(C)C)c(OC)cc(OC)c12
Show InChI InChI=1S/C33H46N2O4/c1-7-8-9-12-25-20-30(36)39-33-31(25)28(37-5)21-29(38-6)32(33)27(17-19-35-18-10-11-23(2)22-35)24-13-15-26(16-14-24)34(3)4/h13-16,20-21,23,27H,7-12,17-19,22H2,1-6H3
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n/an/an/an/a 2.54E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84117
PNG
(5-bromanyl-N-[3-(dimethylamino)propyl]-N-(4,5-dime...)
Show SMILES CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2c(C)c(C)ccc2s1
Show InChI InChI=1S/C19H22BrN3OS2/c1-12-6-7-14-17(13(12)2)21-19(26-14)23(11-5-10-22(3)4)18(24)15-8-9-16(20)25-15/h6-9H,5,10-11H2,1-4H3
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n/an/an/an/a 1.03E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM50640
PNG
(2-chloranyl-3-(1H-indazol-6-ylamino)naphthalene-1,...)
Show SMILES ClC1=C(Nc2ccc3cn[nH]c3c2)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C17H10ClN3O2/c18-14-15(17(23)12-4-2-1-3-11(12)16(14)22)20-10-6-5-9-8-19-21-13(9)7-10/h1-8,20H,(H,19,21)
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n/an/an/an/a 4.06E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(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 4.29E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(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 7.51E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84112
PNG
(MLS000554997 | N-Benzooxazol-2-yl-N',N'...)
Show SMILES O=[#6](-[#7]\[#6](-[#7]-[#6](=O)-c1ccccc1)=[#7]/c1nc2ccccc2o1)-c1ccccc1
Show InChI InChI=1S/C22H16N4O3/c27-19(15-9-3-1-4-10-15)24-21(25-20(28)16-11-5-2-6-12-16)26-22-23-17-13-7-8-14-18(17)29-22/h1-14H,(H2,23,24,25,26,27,28)
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n/an/an/an/a 1.53E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84113
PNG
(3-[2-(2,4-Dimethyl-phenoxy)-ethyl]-2-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)-c1nc2ccccc2c(=O)n1CCOc1ccc(C)cc1C
Show InChI InChI=1S/C25H24N2O3/c1-17-8-13-23(18(2)16-17)30-15-14-27-24(19-9-11-20(29-3)12-10-19)26-22-7-5-4-6-21(22)25(27)28/h4-13,16H,14-15H2,1-3H3
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n/an/an/an/a 1.52E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84116
PNG
(2-[2-(phenoxymethyl)-1-benzimidazolyl]-N-(2,4,5-tr...)
Show SMILES Clc1cc(Cl)c(NC(=O)Cn2c(COc3ccccc3)nc3ccccc23)cc1Cl
Show InChI InChI=1S/C22H16Cl3N3O2/c23-15-10-17(25)19(11-16(15)24)27-22(29)12-28-20-9-5-4-8-18(20)26-21(28)13-30-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,27,29)
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n/an/an/an/a 1.57E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(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 1.61E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM39791
PNG
((3-naphthalen-2-yloxy-4-oxidanylidene-chromen-7-yl...)
Show SMILES Brc1cncc(c1)C(=O)Oc1ccc2c(c1)occ(Oc1ccc3ccccc3c1)c2=O
Show InChI InChI=1S/C25H14BrNO5/c26-18-9-17(12-27-13-18)25(29)32-20-7-8-21-22(11-20)30-14-23(24(21)28)31-19-6-5-15-3-1-2-4-16(15)10-19/h1-14H
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n/an/an/an/a 2.22E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84115
PNG
((E)-N-[2-(4-fluorophenyl)ethyl]-3-(2-nitrophenyl)-...)
Show SMILES [O-][N+](=O)c1ccccc1\C=C\C(=O)NCCc1ccc(F)cc1
Show InChI InChI=1S/C17H15FN2O3/c18-15-8-5-13(6-9-15)11-12-19-17(21)10-7-14-3-1-2-4-16(14)20(22)23/h1-10H,11-12H2,(H,19,21)/b10-7+
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n/an/an/an/a 2.58E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84119
PNG
(MLS001207804 | N-(4-Chloro-3-nitro-benzylidene)-N&...)
Show SMILES [O-][N+](=O)c1cc(CN=Nc2ccccn2)ccc1Cl |w:8.8|
Show InChI InChI=1S/C12H9ClN4O2/c13-10-5-4-9(7-11(10)17(18)19)8-15-16-12-3-1-2-6-14-12/h1-7H,8H2
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n/an/an/an/a 9.33E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84114
PNG
((5E)-2-(butylthio)-3-phenyl-5-(3-thenylidene)-2-im...)
Show SMILES CCCCSC1=N\C(=C\c2ccsc2)C(=O)N1c1ccccc1 |t:5|
Show InChI InChI=1S/C18H18N2OS2/c1-2-3-10-23-18-19-16(12-14-9-11-22-13-14)17(21)20(18)15-7-5-4-6-8-15/h4-9,11-13H,2-3,10H2,1H3/b16-12+
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n/an/an/an/a 1.03E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(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 1.08E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM79375
PNG
(1-[2-[4-[5-methoxy-2-(2-methoxyphenyl)-1-benzothio...)
Show SMILES COc1ccc2sc(c(-c3ccc(OCCN4CCCC4)cc3)c2c1)-c1ccccc1OC
Show InChI InChI=1S/C28H29NO3S/c1-30-22-13-14-26-24(19-22)27(28(33-26)23-7-3-4-8-25(23)31-2)20-9-11-21(12-10-20)32-18-17-29-15-5-6-16-29/h3-4,7-14,19H,5-6,15-18H2,1-2H3
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n/an/an/an/a 870n/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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84124
PNG
(1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothio...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H29NO3S/c1-30-23-7-5-6-21(18-23)28-27(25-19-24(31-2)12-13-26(25)33-28)20-8-10-22(11-9-20)32-17-16-29-14-3-4-15-29/h5-13,18-19H,3-4,14-17H2,1-2H3
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n/an/an/an/a 1.02E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(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 3.85E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84127
PNG
(4-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothio...)
Show SMILES COc1ccc2c(c(sc2c1)-c1ccccc1OC)-c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C28H29NO4S/c1-30-22-11-12-24-26(19-22)34-28(23-5-3-4-6-25(23)31-2)27(24)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 1.33E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(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 1.84E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM65279
PNG
(2-(3-methyl-1-adamantyl)acetic acid 2-[4-methyl-3-...)
Show SMILES [H]C12CC3([H])CC(C)(C1)CC(CC(=O)OCCc1sc[n+](Cc4ccc(cc4)[N+]([O-])=O)c1C)(C2)C3 |TLB:5:3:33:6.9.8,THB:2:3:9:1.33.8,7:6:33:3.34.2,5:6:33:3.34.2|
Show InChI InChI=1S/C26H33N2O4S/c1-18-23(33-17-27(18)15-19-3-5-22(6-4-19)28(30)31)7-8-32-24(29)14-26-12-20-9-21(13-26)11-25(2,10-20)16-26/h3-6,17,20-21H,7-16H2,1-2H3/q+1
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n/an/an/an/a 1.09E+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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/an/an/a 424n/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/Q28C9TSJ
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR2


(Candida albicans)		BDBM84118
PNG
(MLS000736529 | SMR000445955 | acetic acid;6-methox...)
Show SMILES COc1ccc2nccc(\C=C\c3ccnc4ccc(OC)cc34)c2c1
Show InChI InChI=1S/C22H18N2O2/c1-25-17-5-7-21-19(13-17)15(9-11-23-21)3-4-16-10-12-24-22-8-6-18(26-2)14-20(16)22/h3-14H,1-2H3/b4-3+
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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/Q28C9TSJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%