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PubChem AID 602198

Compile data set for download or QSAR
Found 8 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)
BDBM63397
PNG
(MLS000723546 | SMR000305141 | cid_5833488 | ethyl ...)
Show SMILES CCOC(=O)N\N=C1\c2ccccc2-c2nc3nonc3nc12
Show InChI InChI=1S/C14H10N6O3/c1-2-22-14(21)18-17-10-8-6-4-3-5-7(8)9-11(10)16-13-12(15-9)19-23-20-13/h3-6H,2H2,1H3,(H,18,21)/b17-10-
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n/an/an/an/a 2.37E+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/Q2MK6BGR
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM81272
PNG
(1-methyl-4-(2-tosylvinylsulfonyl)benzene | 1-methy...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)C=CS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H16O4S2/c1-13-3-7-15(8-4-13)21(17,18)11-12-22(19,20)16-9-5-14(2)6-10-16/h3-12H,1-2H3
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n/an/an/an/a 3.91E+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/Q2MK6BGR
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM87565
PNG
((5Z)-5-[(5-bromanylthiophen-2-yl)methylidene]-1-me...)
Show SMILES CN1C(=S)NC(=O)\C(=C\c2ccc(Br)s2)C1=O
Show InChI InChI=1S/C10H7BrN2O2S2/c1-13-9(15)6(8(14)12-10(13)16)4-5-2-3-7(11)17-5/h2-4H,1H3,(H,12,14,16)/b6-4-
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n/an/an/an/a 6.43E+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/Q2MK6BGR
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 8.90E+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/Q2MK6BGR
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM87568
PNG
(5-[(7-fluoranyl-9H-fluoren-2-yl)imino]furan-2-one ...)
Show SMILES Fc1ccc-2c(Cc3cc(ccc-23)\N=C2/OC(=O)C=C2)c1
Show InChI InChI=1S/C17H10FNO2/c18-12-1-3-14-10(8-12)7-11-9-13(2-4-15(11)14)19-16-5-6-17(20)21-16/h1-6,8-9H,7H2/b19-16-
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n/an/an/an/a 7.26E+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/Q2MK6BGR
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM50223675
PNG
(CHEMBL251369 | N-(2-morpholinophenyl)-5-nitrofuran...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)Nc1ccccc1N1CCOCC1
Show InChI InChI=1S/C15H15N3O5/c19-15(13-5-6-14(23-13)18(20)21)16-11-3-1-2-4-12(11)17-7-9-22-10-8-17/h1-6H,7-10H2,(H,16,19)
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n/an/an/an/a 2.53E+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/Q2MK6BGR
More data for this
Ligand-Target Pair
Vma11p


(Saccharomyces cerevisiae S288c)
BDBM53623
PNG
(5-chloranyl-2-(4-chlorophenyl)-4-methyl-1,2-thiazo...)
Show SMILES Cc1c(Cl)sn(-c2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C10H7Cl2NOS/c1-6-9(12)15-13(10(6)14)8-4-2-7(11)3-5-8/h2-5H,1H3
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n/an/an/an/a 1.40E+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/Q2MK6BGR
More data for this
Ligand-Target Pair
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 3.64E+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/Q2MK6BGR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%