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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 394.5
BDBM50240877
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Wt: 336.4
BDBM50112881
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Wt: 334.4
BDBM50112883
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Wt: 278.3
BDBM50112884
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Wt: 306.4
BDBM50112886
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Wt: 348.4
BDBM50112867
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Wt: 320.4
BDBM50112880
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Wt: 322.4
BDBM50112882
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Wt: 273.3
BDBM50112885
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 20 hits in this display   
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
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens)
BDBM50240877
PNG
(CHEMBL158897 | Quinolyl derivatives | cyclohexanon...)
Show SMILES O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
Show InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
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n/an/a 60n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAGLalpha overexpressed in african green monkey COS7 cells


Bioorg Med Chem Lett 18: 5838-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.091
BindingDB Entry DOI: 10.7270/Q2XK8GGZ
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase beta


(Homo sapiens)
BDBM50240877
PNG
(CHEMBL158897 | Quinolyl derivatives | cyclohexanon...)
Show SMILES O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
Show InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
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n/an/a 60n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAGLbeta overexpressed in african green monkey COS7 cells


Bioorg Med Chem Lett 18: 5838-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.091
BindingDB Entry DOI: 10.7270/Q2XK8GGZ
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50112883
PNG
(CHEMBL3609530)
Show SMILES O=C1N(CCSC(=S)N2CCCCCC2)Cc2ccccc12
Show InChI InChI=1S/C17H22N2OS2/c20-16-15-8-4-3-7-14(15)13-19(16)11-12-22-17(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-13H2
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n/an/a 190n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 incubated for 1 hr using monoolein substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50240877
PNG
(CHEMBL158897 | Quinolyl derivatives | cyclohexanon...)
Show SMILES O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
Show InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
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n/an/a 2.24E+3n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of rat histidine tagged FAAH expressed in Escherichia coli by coumarin ester substrate fluorescence assay


Bioorg Med Chem Lett 22: 4585-92 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.101
BindingDB Entry DOI: 10.7270/Q2GB255G
More data for this
Ligand-Target Pair
Neutral cholesterol ester hydrolase 1


(Homo sapiens)
BDBM50240877
PNG
(CHEMBL158897 | Quinolyl derivatives | cyclohexanon...)
Show SMILES O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
Show InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
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n/an/a 1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant KIAA1363 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe


Bioorg Med Chem Lett 18: 5838-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.091
BindingDB Entry DOI: 10.7270/Q2XK8GGZ
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens)
BDBM50240877
PNG
(CHEMBL158897 | Quinolyl derivatives | cyclohexanon...)
Show SMILES O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
Show InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
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n/an/a 1.10E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant PLA2g7 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe


Bioorg Med Chem Lett 18: 5838-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.091
BindingDB Entry DOI: 10.7270/Q2XK8GGZ
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50112883
PNG
(CHEMBL3609530)
Show SMILES O=C1N(CCSC(=S)N2CCCCCC2)Cc2ccccc12
Show InChI InChI=1S/C17H22N2OS2/c20-16-15-8-4-3-7-14(15)13-19(16)11-12-22-17(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-13H2
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n/an/a 2.01E+4n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPA substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50112886
PNG
(CHEMBL3609533)
Show SMILES O=C1N(CCSC(=S)N2CCCC2)Cc2ccccc12
Show InChI InChI=1S/C15H18N2OS2/c18-14-13-6-2-1-5-12(13)11-17(14)9-10-20-15(19)16-7-3-4-8-16/h1-2,5-6H,3-4,7-11H2
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n/an/a 2.29E+4n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPC substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair
Protein BAT5


(Homo sapiens)
BDBM50240877
PNG
(CHEMBL158897 | Quinolyl derivatives | cyclohexanon...)
Show SMILES O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
Show InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
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n/an/a 2.30E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant BAT5 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe


Bioorg Med Chem Lett 18: 5838-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.091
BindingDB Entry DOI: 10.7270/Q2XK8GGZ
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50112883
PNG
(CHEMBL3609530)
Show SMILES O=C1N(CCSC(=S)N2CCCCCC2)Cc2ccccc12
Show InChI InChI=1S/C17H22N2OS2/c20-16-15-8-4-3-7-14(15)13-19(16)11-12-22-17(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-13H2
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n/an/a 2.44E+4n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPC substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50112867
PNG
(CHEMBL3609534)
Show SMILES O=C1N(CCSC(=S)N2CCCCCC2)C(=O)c2ccccc12
Show InChI InChI=1S/C17H20N2O2S2/c20-15-13-7-3-4-8-14(13)16(21)19(15)11-12-23-17(22)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-12H2
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n/an/a 6.36E+4n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPC substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens)
BDBM50240877
PNG
(CHEMBL158897 | Quinolyl derivatives | cyclohexanon...)
Show SMILES O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
Show InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
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n/an/a 6.50E+4n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human DAGLalpha


Bioorg Med Chem Lett 22: 4585-92 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.101
BindingDB Entry DOI: 10.7270/Q2GB255G
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 (FAAH)


(Homo sapiens (Human))
BDBM50240877
PNG
(CHEMBL158897 | Quinolyl derivatives | cyclohexanon...)
Show SMILES O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
Show InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
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n/an/a 7.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant FAAH transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe


Bioorg Med Chem Lett 18: 5838-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.091
BindingDB Entry DOI: 10.7270/Q2XK8GGZ
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50240877
PNG
(CHEMBL158897 | Quinolyl derivatives | cyclohexanon...)
Show SMILES O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
Show InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
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n/an/a 7.53E+4n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPA substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50112884
PNG
(CHEMBL3609531)
Show SMILES Cc1ccc(cc1)C(=O)Oc1ccc2ccc(O)cc2c1
Show InChI InChI=1S/C18H14O3/c1-12-2-4-14(5-3-12)18(20)21-17-9-7-13-6-8-16(19)10-15(13)11-17/h2-11,19H,1H3
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n/an/a 8.18E+4n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPA substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50112885
PNG
(CHEMBL3609532)
Show SMILES OC(=O)c1ccc(=S)n(CC(=O)c2ccccc2)c1
Show InChI InChI=1S/C14H11NO3S/c16-12(10-4-2-1-3-5-10)9-15-8-11(14(17)18)6-7-13(15)19/h1-8H,9H2,(H,17,18)
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n/an/a 9.83E+4n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPA substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD12


(Homo sapiens)
BDBM50240877
PNG
(CHEMBL158897 | Quinolyl derivatives | cyclohexanon...)
Show SMILES O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
Show InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant ABHD12 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe


Bioorg Med Chem Lett 18: 5838-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.091
BindingDB Entry DOI: 10.7270/Q2XK8GGZ
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50112882
PNG
(CHEMBL1548385)
Show SMILES O=C1N(CCSC(=S)N2CCOCC2)Cc2ccccc12
Show InChI InChI=1S/C15H18N2O2S2/c18-14-13-4-2-1-3-12(13)11-17(14)7-10-21-15(20)16-5-8-19-9-6-16/h1-4H,5-11H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPC substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50112881
PNG
(CHEMBL1569345)
Show SMILES O=C1N(CCSC(=S)N2CCOCC2)C(=O)c2ccccc12
Show InChI InChI=1S/C15H16N2O3S2/c18-13-11-3-1-2-4-12(11)14(19)17(13)7-10-22-15(21)16-5-8-20-9-6-16/h1-4H,5-10H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPC substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair
LIP1, secretory lipase (Family 3)


(Malassezia globosa (strain ATCC MYA-4612 / CBS 796...)
BDBM50112880
PNG
(CHEMBL3609535)
Show SMILES O=C1N(CCSC(=S)N2CCCC2)C(=O)c2ccccc12
Show InChI InChI=1S/C15H16N2O2S2/c18-13-11-5-1-2-6-12(11)14(19)17(13)9-10-21-15(20)16-7-3-4-8-16/h1-2,5-6H,3-4,7-10H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPC substrate


Bioorg Med Chem Lett 25: 3464-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.005
BindingDB Entry DOI: 10.7270/Q28P6294
More data for this
Ligand-Target Pair