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13 similar compounds to monomer 79375

Compile data set for download or QSAR
Wt: 429.5
BDBM154528
Wt: 399.5
BDBM67060
Wt: 429.5
BDBM75441
Wt: 487.6
BDBM79372
Wt: 503.6
BDBM79373
Wt: 433.5
BDBM84122
Wt: 473.6
BDBM84123
Wt: 459.6
BDBM84124
Wt: 503.6
BDBM84125
Wt: 475.5
BDBM84127
Wt: 475.5
BDBM84141
Wt: 443.6
BDBM84149
Wt: 445.5
BDBM94518

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 36 hits for monomerid = 154528,67060,75441,79372,79373,84122,84123,84124,84125,84127,84141,84149,94518   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM67060
PNG
(1-[2-[4-(2-phenyl-1-benzothiophen-3-yl)phenoxy]eth...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1c(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C26H25NOS/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2
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n/an/an/an/a 1.07E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair
Phospholipase D (PldA)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM154528
PNG
(234H (17l))
Show SMILES COc1ccc(cc1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-22-12-10-21(11-13-22)27-26(24-6-2-3-7-25(24)31-27)20-8-14-23(15-9-20)30-19-18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-19H2,1H3
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Article
PubMed
n/an/a 2.95E+3n/an/an/an/a7.5n/a



Vanderbilt University



Assay Description
In a 96-black well plate, in a final reaction volume of 200 μL, the following components were combined on ice to yield final concentrations of 5...


ACS Chem Biol 10: 421-32 (2015)


Article DOI: 10.1021/cb500828m
BindingDB Entry DOI: 10.7270/Q2H70DK8
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM75441
PNG
(1-[2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-23-8-6-7-21(19-23)27-26(24-9-2-3-10-25(24)31-27)20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28/h2-3,6-14,19H,4-5,15-18H2,1H3
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n/an/an/an/a>3.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM67060
PNG
(1-[2-[4-(2-phenyl-1-benzothiophen-3-yl)phenoxy]eth...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1c(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C26H25NOS/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2
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n/an/an/an/a 2.61E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R01 HL081062-01 Project Title: HTS for Identification of VLA-4 Allosteric Modulators (ML...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24X5684
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM75441
PNG
(1-[2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-23-8-6-7-21(19-23)27-26(24-9-2-3-10-25(24)31-27)20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28/h2-3,6-14,19H,4-5,15-18H2,1H3
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n/an/an/an/a>4.30E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R01 HL081062-01 Project Title: HTS for Identification of VLA-4 Allosteric Modulators (ML...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24X5684
More data for this
Ligand-Target Pair
ubiquitin-conjugating enzyme E2 N


(Homo sapiens (Human))
BDBM79372
PNG
(1-[2-[4-[6-(2-methoxyphenyl)-7-thieno[2,3-f][1,3]b...)
Show SMILES COc1ccccc1-c1sc2cc3OCOc3cc2c1-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H29NO4S/c1-31-24-8-4-3-7-22(24)29-28(23-17-25-26(34-19-33-25)18-27(23)35-29)20-9-11-21(12-10-20)32-16-15-30-13-5-2-6-14-30/h3-4,7-12,17-18H,2,5-6,13-16,19H2,1H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2X34VX0
More data for this
Ligand-Target Pair
ubiquitin-conjugating enzyme E2 N


(Homo sapiens (Human))
BDBM79373
PNG
(1-[2-[4-[5,6-dimethoxy-2-(2-methoxyphenyl)-1-benzo...)
Show SMILES COc1ccccc1-c1sc2cc(OC)c(OC)cc2c1-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H33NO4S/c1-32-25-10-6-5-9-23(25)30-29(24-19-26(33-2)27(34-3)20-28(24)36-30)21-11-13-22(14-12-21)35-18-17-31-15-7-4-8-16-31/h5-6,9-14,19-20H,4,7-8,15-18H2,1-3H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2X34VX0
More data for this
Ligand-Target Pair
ubiquitin-conjugating enzyme E2 N


(Homo sapiens (Human))
BDBM75441
PNG
(1-[2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-23-8-6-7-21(19-23)27-26(24-9-2-3-10-25(24)31-27)20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28/h2-3,6-14,19H,4-5,15-18H2,1H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2X34VX0
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 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
drug resistance protein 2


(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
drug resistance protein 2


(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
drug resistance protein 2


(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
drug resistance protein 2


(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
drug resistance protein 1


(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 1.00E+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/Q24M932M
More data for this
Ligand-Target Pair
drug resistance protein 1


(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 1.33E+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/Q24M932M
More data for this
Ligand-Target Pair
drug resistance protein 1


(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 1.07E+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/Q24M932M
More data for this
Ligand-Target Pair
Candida albicans strain ATCC 10261 multidrug efflux pump (MDR1) gene, MDR1-A allele, complete cds


(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
Candida albicans strain ATCC 10261 multidrug efflux pump (MDR1) gene, MDR1-A allele, complete cds


(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
Candida albicans strain ATCC 10261 multidrug efflux pump (MDR1) gene, MDR1-A allele, complete cds


(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
Candida albicans strain ATCC 10261 multidrug efflux pump (MDR1) gene, MDR1-A allele, complete cds


(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
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
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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM67060
PNG
(1-[2-[4-(2-phenyl-1-benzothiophen-3-yl)phenoxy]eth...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1c(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C26H25NOS/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2
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n/an/an/an/a>8.92E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2QC0233
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM67060
PNG
(1-[2-[4-(2-phenyl-1-benzothiophen-3-yl)phenoxy]eth...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1c(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C26H25NOS/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2
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n/an/an/an/a>9.25E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KK99CT
More data for this
Ligand-Target Pair
Hepatocyte nuclear factor 4-alpha


(Homo sapiens (Human))
BDBM94518
PNG
(2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)p...)
Show SMILES Oc1ccc2sc(c(-c3ccc(OCCN4CCCCC4)cc3)c2c1)-c1ccccc1O
Show InChI InChI=1S/C27H27NO3S/c29-20-10-13-25-23(18-20)26(27(32-25)22-6-2-3-7-24(22)30)19-8-11-21(12-9-19)31-17-16-28-14-4-1-5-15-28/h2-3,6-13,18,29-30H,1,4-5,14-17H2
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2736PH3
More data for this
Ligand-Target Pair
perilipin-1


(Homo sapiens (Human))
BDBM94518
PNG
(2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)p...)
Show SMILES Oc1ccc2sc(c(-c3ccc(OCCN4CCCCC4)cc3)c2c1)-c1ccccc1O
Show InChI InChI=1S/C27H27NO3S/c29-20-10-13-25-23(18-20)26(27(32-25)22-6-2-3-7-24(22)30)19-8-11-21(12-9-19)31-17-16-28-14-4-1-5-15-28/h2-3,6-13,18,29-30H,1,4-5,14-17H2
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n/an/a 7.15E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2CV4GBF
More data for this
Ligand-Target Pair
perilipin-5


(Homo sapiens (Human))
BDBM94518
PNG
(2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)p...)
Show SMILES Oc1ccc2sc(c(-c3ccc(OCCN4CCCCC4)cc3)c2c1)-c1ccccc1O
Show InChI InChI=1S/C27H27NO3S/c29-20-10-13-25-23(18-20)26(27(32-25)22-6-2-3-7-24(22)30)19-8-11-21(12-9-19)31-17-16-28-14-4-1-5-15-28/h2-3,6-13,18,29-30H,1,4-5,14-17H2
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n/an/a 1.20E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q24B2ZW9
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM75441
PNG
(1-[2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-23-8-6-7-21(19-23)27-26(24-9-2-3-10-25(24)31-27)20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28/h2-3,6-14,19H,4-5,15-18H2,1H3
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n/an/a 1.13E+4n/an/an/an/a7.5n/a



Vanderbilt University



Assay Description
Briefly, PLD activity was measured as the release of free [3H]-choline from [choline-methyl-3H] dipalmitoylphosphatidylcholine ([3H]-DPPC). 3−5...


ACS Chem Biol 10: 421-32 (2015)


Article DOI: 10.1021/cb500828m
BindingDB Entry DOI: 10.7270/Q2H70DK8
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM75441
PNG
(1-[2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-23-8-6-7-21(19-23)27-26(24-9-2-3-10-25(24)31-27)20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28/h2-3,6-14,19H,4-5,15-18H2,1H3
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n/an/a 7.60E+3n/an/an/an/a7.5n/a



Vanderbilt University



Assay Description
Briefly, PLD activity was measured as the release of free [3H]-choline from [choline-methyl-3H] dipalmitoylphosphatidylcholine ([3H]-DPPC). 3−5...


ACS Chem Biol 10: 421-32 (2015)


Article DOI: 10.1021/cb500828m
BindingDB Entry DOI: 10.7270/Q2H70DK8
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM154528
PNG
(234H (17l))
Show SMILES COc1ccc(cc1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-22-12-10-21(11-13-22)27-26(24-6-2-3-7-25(24)31-27)20-8-14-23(15-9-20)30-19-18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-19H2,1H3
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n/an/a 1.76E+4n/an/an/an/a7.5n/a



Vanderbilt University



Assay Description
Briefly, PLD activity was measured as the release of free [3H]-choline from [choline-methyl-3H] dipalmitoylphosphatidylcholine ([3H]-DPPC). 3−5...


ACS Chem Biol 10: 421-32 (2015)


Article DOI: 10.1021/cb500828m
BindingDB Entry DOI: 10.7270/Q2H70DK8
More data for this
Ligand-Target Pair
Phospholipase D2 (PLD2)


(Homo sapiens (Human))
BDBM75441
PNG
(1-[2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-23-8-6-7-21(19-23)27-26(24-9-2-3-10-25(24)31-27)20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28/h2-3,6-14,19H,4-5,15-18H2,1H3
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n/an/a 1.80E+3n/an/an/an/a7.5n/a



Vanderbilt University



Assay Description
Briefly, PLD activity was measured as the release of free [3H]-choline from [choline-methyl-3H] dipalmitoylphosphatidylcholine ([3H]-DPPC). 3−5...


ACS Chem Biol 10: 421-32 (2015)


Article DOI: 10.1021/cb500828m
BindingDB Entry DOI: 10.7270/Q2H70DK8
More data for this
Ligand-Target Pair
Phospholipase D2 (PLD2)


(Homo sapiens (Human))
BDBM154528
PNG
(234H (17l))
Show SMILES COc1ccc(cc1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-22-12-10-21(11-13-22)27-26(24-6-2-3-7-25(24)31-27)20-8-14-23(15-9-20)30-19-18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-19H2,1H3
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n/an/a 8.20E+3n/an/an/an/a7.5n/a



Vanderbilt University



Assay Description
Briefly, PLD activity was measured as the release of free [3H]-choline from [choline-methyl-3H] dipalmitoylphosphatidylcholine ([3H]-DPPC). 3−5...


ACS Chem Biol 10: 421-32 (2015)


Article DOI: 10.1021/cb500828m
BindingDB Entry DOI: 10.7270/Q2H70DK8
More data for this
Ligand-Target Pair
Phospholipase D (PldA)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM75441
PNG
(1-[2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-23-8-6-7-21(19-23)27-26(24-9-2-3-10-25(24)31-27)20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28/h2-3,6-14,19H,4-5,15-18H2,1H3
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n/an/a 1.76E+4n/an/an/an/a7.5n/a



Vanderbilt University



Assay Description
In brief, 6 nM purified PldA was incubated with liposomes containing 90 μM 1,2-dioleoyl-sn-glycero-3-phospho-(1′-rac-glycerol), 10 μM...


ACS Chem Biol 10: 421-32 (2015)


Article DOI: 10.1021/cb500828m
BindingDB Entry DOI: 10.7270/Q2H70DK8
More data for this
Ligand-Target Pair
Phospholipase D (PldA)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM154528
PNG
(234H (17l))
Show SMILES COc1ccc(cc1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-22-12-10-21(11-13-22)27-26(24-6-2-3-7-25(24)31-27)20-8-14-23(15-9-20)30-19-18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-19H2,1H3
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n/an/a 2.20E+4n/an/an/an/a7.5n/a



Vanderbilt University



Assay Description
In brief, 6 nM purified PldA was incubated with liposomes containing 90 μM 1,2-dioleoyl-sn-glycero-3-phospho-(1′-rac-glycerol), 10 μM...


ACS Chem Biol 10: 421-32 (2015)


Article DOI: 10.1021/cb500828m
BindingDB Entry DOI: 10.7270/Q2H70DK8
More data for this
Ligand-Target Pair
Phospholipase D (PldA)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM75441
PNG
(1-[2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-23-8-6-7-21(19-23)27-26(24-9-2-3-10-25(24)31-27)20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28/h2-3,6-14,19H,4-5,15-18H2,1H3
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



Vanderbilt University



Assay Description
In a 96-black well plate, in a final reaction volume of 200 μL, the following components were combined on ice to yield final concentrations of 5...


ACS Chem Biol 10: 421-32 (2015)


Article DOI: 10.1021/cb500828m
BindingDB Entry DOI: 10.7270/Q2H70DK8
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM67060
PNG
(1-[2-[4-(2-phenyl-1-benzothiophen-3-yl)phenoxy]eth...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1c(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C26H25NOS/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2
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n/an/an/an/a 1.48E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair