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PubChem AID 623992

Compile data set for download or QSAR
Found 6 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)		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
UniProtKB/TrEMBL

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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/Q2765CXD
More data for this
Ligand-Target Pair
Multidrug efflux pump


(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 5.02E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2765CXD
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM91521
PNG
(MLS000877382 | SMR000463735 | cid_16746082)
Show SMILES Fc1ccc2OC3(CCN(CC3)C(=O)\C=C\c3cccs3)C3(CC(=NO3)c3ccccc3)C(=O)c2c1 |c:25|
Show InChI InChI=1S/C28H23FN2O4S/c29-20-8-10-24-22(17-20)26(33)28(18-23(30-35-28)19-5-2-1-3-6-19)27(34-24)12-14-31(15-13-27)25(32)11-9-21-7-4-16-36-21/h1-11,16-17H,12-15,18H2/b11-9+
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n/an/an/an/a 2.97E+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/Q2765CXD
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM91520
PNG
(MLS000877365 | SMR000451100 | cid_16682210)
Show SMILES Fc1ccc2OC3(CCN(CC3)C(=O)c3ccc4OCOc4c3)C3(CC(=NO3)c3ccccc3)C(=O)c2c1 |c:28|
Show InChI InChI=1S/C29H23FN2O6/c30-20-7-9-23-21(15-20)26(33)29(16-22(31-38-29)18-4-2-1-3-5-18)28(37-23)10-12-32(13-11-28)27(34)19-6-8-24-25(14-19)36-17-35-24/h1-9,14-15H,10-13,16-17H2
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n/an/an/an/a 9.25E+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/Q2765CXD
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 1.69E+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/Q2765CXD
More data for this
Ligand-Target Pair
Multidrug efflux pump


(Candida albicans)		BDBM84134
PNG
((2R,3R,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxy...)
Show SMILES CCO[C@@H]1OC(=C[C@@H]([C@H]1CCCO)c1ccc(Br)cc1)C(=O)Nc1ccccc1 |c:5|
Show InChI InChI=1S/C23H26BrNO4/c1-2-28-23-19(9-6-14-26)20(16-10-12-17(24)13-11-16)15-21(29-23)22(27)25-18-7-4-3-5-8-18/h3-5,7-8,10-13,15,19-20,23,26H,2,6,9,14H2,1H3,(H,25,27)/t19-,20-,23-/m1/s1
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n/an/an/an/a 2.52E+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/Q2765CXD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%