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PubChem AID 602304

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
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM87567
PNG
(MLS001234266 | SMR000811639 | [4-(6-fluoranyl-1,3-...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)N1CCN(CC1)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C16H13FN4O4S/c17-10-1-2-11-13(9-10)26-16(18-11)20-7-5-19(6-8-20)15(22)12-3-4-14(25-12)21(23)24/h1-4,9H,5-8H2
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n/an/an/an/a 384n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA031666-01A1 Project Title: Flow Cytometry HTS of Small Molecules that Regulate V-ATPa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2B27SW7
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM88691
PNG
(VU0465039-1 | [4-(6-methoxy-1,3-benzothiazol-2-yl)...)
Show SMILES COc1ccc2nc(sc2c1)N1CCN(CC1)C(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C17H16N4O5S/c1-25-11-2-3-12-14(10-11)27-17(18-12)20-8-6-19(7-9-20)16(22)13-4-5-15(26-13)21(23)24/h2-5,10H,6-9H2,1H3
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n/an/an/an/a 728n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA031666-01A1 Project Title: Flow Cytometry HTS of Small Molecules that Regulate V-ATPa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2B27SW7
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM87566
PNG
(MLS001234228 | SMR000811655 | [4-(4,6-difluoro-1,3...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)N1CCN(CC1)c1nc2c(F)cc(F)cc2s1
Show InChI InChI=1S/C16H12F2N4O4S/c17-9-7-10(18)14-12(8-9)27-16(19-14)21-5-3-20(4-6-21)15(23)11-1-2-13(26-11)22(24)25/h1-2,7-8H,3-6H2
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n/an/an/an/a 390n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA031666-01A1 Project Title: Flow Cytometry HTS of Small Molecules that Regulate V-ATPa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2B27SW7
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM3739
PNG
(cid_676066)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C16H17N3O5/c1-23-13-5-3-2-4-12(13)17-8-10-18(11-9-17)16(20)14-6-7-15(24-14)19(21)22/h2-7H,8-11H2,1H3
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n/an/an/an/a 2.43E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA031666-01A1 Project Title: Flow Cytometry HTS of Small Molecules that Regulate V-ATPa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2B27SW7
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM3699
PNG
(cid_7292627)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)N1CCN(CC1)c1nc2c(Cl)cccc2s1
Show InChI InChI=1S/C16H13ClN4O4S/c17-10-2-1-3-12-14(10)18-16(26-12)20-8-6-19(7-9-20)15(22)11-4-5-13(25-11)21(23)24/h1-5H,6-9H2
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n/an/an/an/a 860n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA031666-01A1 Project Title: Flow Cytometry HTS of Small Molecules that Regulate V-ATPa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2B27SW7
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM3738
PNG
(cid_32250470)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)N1CCN(CC1)c1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C15H13F3N4O4/c16-15(17,18)10-1-3-12(19-9-10)20-5-7-21(8-6-20)14(23)11-2-4-13(26-11)22(24)25/h1-4,9H,5-8H2
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n/an/an/an/a 1.59E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA031666-01A1 Project Title: Flow Cytometry HTS of Small Molecules that Regulate V-ATPa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2B27SW7
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM3741
PNG
(cid_681763)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C15H14ClN3O4/c16-11-2-1-3-12(10-11)17-6-8-18(9-7-17)15(20)13-4-5-14(23-13)19(21)22/h1-5,10H,6-9H2
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n/an/an/an/a 1.25E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA031666-01A1 Project Title: Flow Cytometry HTS of Small Molecules that Regulate V-ATPa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2B27SW7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%