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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50048292   
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
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM207992
PNG
(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
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120n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM50212216
PNG
(CHEMBL3944678)
Show SMILES O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCn1cc(COc2ccc(cc2)N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1
Show InChI InChI=1/C43H54N8O9S3/c52-39(8-4-2-6-36-40-35(28-61-36)45-43(54)46-40)44-13-19-57-21-23-59-24-22-58-20-18-51-26-31(47-48-51)27-60-33-11-9-32(10-12-33)49-14-16-50(17-15-49)42(53)37-25-30-29-63(55,56)38-7-3-1-5-34(38)41(30)62-37/h1,3,5,7,9-12,25-26,35-36,40H,2,4,6,8,13-24,27-29H2,(H,44,52)(H2,45,46,54)/t35-,36-,40-/s2
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1.10E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM50212217
PNG
(CHEMBL3917640)
Show SMILES O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCn1cc(COc2ccccc2N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1
Show InChI InChI=1/C43H54N8O9S3/c52-39(12-6-4-10-36-40-33(28-61-36)45-43(54)46-40)44-13-19-57-21-23-59-24-22-58-20-18-51-26-31(47-48-51)27-60-35-9-3-2-8-34(35)49-14-16-50(17-15-49)42(53)37-25-30-29-63(55,56)38-11-5-1-7-32(38)41(30)62-37/h1-3,5,7-9,11,25-26,33,36,40H,4,6,10,12-24,27-29H2,(H,44,52)(H2,45,46,54)/t33-,36-,40-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM50212218
PNG
(CHEMBL3974081)
Show SMILES [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1/C18H32N6O5S/c19-24-21-6-8-28-10-12-29-11-9-27-7-5-20-16(25)4-2-1-3-15-17-14(13-30-15)22-18(26)23-17/h14-15,17H,1-13H2,(H,20,25)(H2,22,23,26)/t14-,15-,17-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 82n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of full length human His6/GST-tagged NQO2 expressed in Escherichia coli Tuner(DE3)pLysS using menadione as substrate and CCHP as co-substr...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/a 381n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of full length human His6/GST-tagged NQO2 expressed in Escherichia coli Tuner(DE3)pLysS using menadione as substrate and CCHP as co-substr...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM207992
PNG
(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled ML349 binding to HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) after 30 mins by flu...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pyridoxal kinase


(Homo sapiens (Human))
BDBM207992
PNG
(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled ML349 binding to HEK293T cells-derived His-tagged PDXK expressed in Escherichia coli BL21(DE3) after 30 mins by flu...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM50212216
PNG
(CHEMBL3944678)
Show SMILES O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCn1cc(COc2ccc(cc2)N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1
Show InChI InChI=1/C43H54N8O9S3/c52-39(8-4-2-6-36-40-35(28-61-36)45-43(54)46-40)44-13-19-57-21-23-59-24-22-58-20-18-51-26-31(47-48-51)27-60-33-11-9-32(10-12-33)49-14-16-50(17-15-49)42(53)37-25-30-29-63(55,56)38-7-3-1-5-34(38)41(30)62-37/h1,3,5,7,9-12,25-26,35-36,40H,2,4,6,8,13-24,27-29H2,(H,44,52)(H2,45,46,54)/t35-,36-,40-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled ML349 binding to HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) after 30 mins by flu...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Pyridoxal kinase


(Homo sapiens (Human))
BDBM50212216
PNG
(CHEMBL3944678)
Show SMILES O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCn1cc(COc2ccc(cc2)N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1
Show InChI InChI=1/C43H54N8O9S3/c52-39(8-4-2-6-36-40-35(28-61-36)45-43(54)46-40)44-13-19-57-21-23-59-24-22-58-20-18-51-26-31(47-48-51)27-60-33-11-9-32(10-12-33)49-14-16-50(17-15-49)42(53)37-25-30-29-63(55,56)38-7-3-1-5-34(38)41(30)62-37/h1,3,5,7,9-12,25-26,35-36,40H,2,4,6,8,13-24,27-29H2,(H,44,52)(H2,45,46,54)/t35-,36-,40-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled ML349 binding to HEK293T cells-derived His-tagged PDXK expressed in Escherichia coli BL21(DE3) after 30 mins by flu...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair