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PubChem AID 623996

Compile data set for download or QSAR
Found 7 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 CDR1


(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 1.04E+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/Q2ZP44PB
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR1


(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 2.68E+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/Q2ZP44PB
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR1


(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 2.01E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2ZP44PB
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR1


(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
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 2.68E+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/Q2ZP44PB
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR1


(Candida albicans)
BDBM84145
PNG
(MLS000877364 | SMR000451099 | cid_16682129)
Show SMILES CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(=NO1)c1ccccc1
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 2.39E+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/Q2ZP44PB
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR1


(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 2.36E+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/Q2ZP44PB
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR1


(Candida albicans)
BDBM91525
PNG
(MLS002174181 | SMR001261348 | cid_42601169)
Show SMILES COc1ccc2[C@H]3[C@H](COc2c1)[C@H](c1ccccc1)[C@@]1(C)N3C(=O)c2ccc(C)cc2NC1=O
Show InChI InChI=1S/C28H26N2O4/c1-16-9-11-19-22(13-16)29-27(32)28(2)24(17-7-5-4-6-8-17)21-15-34-23-14-18(33-3)10-12-20(23)25(21)30(28)26(19)31/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1
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n/an/an/an/a 1.73E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2ZP44PB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%