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PubChem AID 623994

Compile data set for download or QSAR
Found 11 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
Drug resistance protein 2


(Candida albicans)		BDBM91522
PNG
(MLS000621984 | N-(2-cyclohex-1-en-1-ylethyl)-4-{[(...)
Show SMILES O=C(NCCC1=CCCCC1)C1CCC(CNc2[nH]c(=S)nc3ccccc23)CC1 |t:5,(8.41,-3.17,;7.08,-2.4,;5.75,-3.17,;5.75,-4.71,;4.41,-5.48,;4.41,-7.02,;5.75,-7.79,;5.75,-9.33,;4.41,-10.1,;3.08,-9.33,;3.08,-7.79,;7.08,-.86,;5.75,-.09,;5.75,1.45,;7.08,2.22,;7.08,3.76,;8.41,4.53,;8.41,6.07,;7.08,6.84,;7.08,8.38,;5.75,9.15,;8.41,9.15,;9.75,8.38,;11.13,9.2,;12.52,8.41,;12.52,6.81,;11.13,6.01,;9.75,6.84,;8.41,1.45,;8.41,-.09,)|
Show InChI InChI=1S/C24H32N4OS/c29-23(25-15-14-17-6-2-1-3-7-17)19-12-10-18(11-13-19)16-26-22-20-8-4-5-9-21(20)27-24(30)28-22/h4-6,8-9,18-19H,1-3,7,10-16H2,(H,25,29)(H2,26,27,28,30)
UniProtKB/TrEMBL

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n/an/an/an/a 7.26E+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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Drug resistance protein 2


(Candida albicans)		BDBM75443
PNG
(2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phe...)
Show SMILES COc1ccc(cc1)-c1sc2ccccc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C25H25NO2S/c1-26(2)16-17-28-21-14-8-18(9-15-21)24-22-6-4-5-7-23(22)29-25(24)19-10-12-20(27-3)13-11-19/h4-15H,16-17H2,1-3H3
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n/an/an/an/a 5.71E+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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Drug resistance protein 2


(Candida albicans)		BDBM64950
PNG
(MLS000065528 | N-[5-chloranyl-2-(4-propanoylpipera...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(Cl)cc1NC(=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C22H24ClN3O4/c1-2-21(27)26-9-7-25(8-10-26)18-5-4-16(23)14-17(18)24-22(28)15-3-6-19-20(13-15)30-12-11-29-19/h3-6,13-14H,2,7-12H2,1H3,(H,24,28)
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n/an/an/an/a 3.21E+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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Drug resistance protein 2


(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 5.43E+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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Drug resistance protein 2


(Candida albicans)		BDBM65533
PNG
((5S)-1-(4-cyclohexylbutyl)-5-(phenylmethyl)-4,5-di...)
Show SMILES NC1=NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1 |t:1|
Show InChI InChI=1S/C20H31N3/c21-20-22-16-19(15-18-12-5-2-6-13-18)23(20)14-8-7-11-17-9-3-1-4-10-17/h2,5-6,12-13,17,19H,1,3-4,7-11,14-16H2,(H2,21,22)/t19-/m0/s1
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n/an/an/an/a 3.47E+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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Drug resistance protein 2


(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 5.05E+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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Drug resistance protein 2


(Candida albicans)		BDBM91523
PNG
(4-[[(4S)-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-/m0/s1
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n/an/an/an/a 1.59E+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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Drug resistance protein 2


(Candida albicans)		BDBM75438
PNG
(2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
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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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Drug resistance protein 2


(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 1.63E+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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Drug resistance protein 2


(Candida albicans)		BDBM91524
PNG
((2R,4R)-2-(4-hydroxybutoxy)-N,4-diphenyl-3,4-dihyd...)
Show SMILES OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc1ccccc1)c1ccccc1 |c:9|
Show InChI InChI=1S/C22H25NO4/c24-13-7-8-14-26-21-16-18(17-9-3-1-4-10-17)15-20(27-21)22(25)23-19-11-5-2-6-12-19/h1-6,9-12,15,18,21,24H,7-8,13-14,16H2,(H,23,25)/t18-,21+/m0/s1
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n/an/an/an/a 2.77E+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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Drug resistance protein 2


(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 958n/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 (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%