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BDBM43868 3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]ethyl]-2-thioxo-1H-quinazolin-4-one::3-[2-[4-[bis(4-fluorophenyl)methylidene]-1-piperidinyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one::3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one::DIACYLGLYCEROL KINASE INHIBITOR II::MLS000069510::R 59949::SMR000058550::cid_657356

SMILES: Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1

InChI Key: InChIKey=ZCNBZFRECRPCKU-UHFFFAOYSA-N

Data: 7 IC50  4 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 43868   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
electroneutral potassium-chloride cotransporter KCC2


(Homo sapiens (Human))		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/an/an/a 1.33E+4n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters Assay Provider: Eric Delpire Assay Provider Affliation: Vanderbilt University Gr...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q23B5XKP
More data for this
Ligand-Target Pair
electroneutral potassium-chloride cotransporter KCC2


(Homo sapiens (Human))		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/an/an/a 8.80E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters Assay Provider: Eric Delpire Assay Provider Affliation: Vanderbilt University Gr...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2QV3JZ2
More data for this
Ligand-Target Pair
electroneutral potassium-chloride cotransporter KCC2


(Homo sapiens (Human))		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/an/an/a 1.81E+5n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters Assay Provider: Eric Delpire Assay Provider Affliation: Vanderbilt University Gr...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2M32T6M
More data for this
Ligand-Target Pair
electroneutral potassium-chloride cotransporter KCC2


(Homo sapiens (Human))		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/an/an/a 2.55E+4n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters Assay Provider: Eric Delpire Assay Provider Affliation: Vanderbilt University Gr...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2PN942B
More data for this
Ligand-Target Pair
TPA: Essential protein of the mitochondrial intermembrane space


(Saccharomyces cerevisiae S288c)		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/a 1.27E+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/Q2959G1S
More data for this
Ligand-Target Pair
Diacylglycerol kinase alpha


(Homo sapiens)		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/a 1.06E+4n/an/an/an/an/an/a



University of Piemonte Orientale

Curated by ChEMBL


Assay Description
Inhibition of OST-tagged DGKalpha (unknown origin) expressed in MDCK cell homogenates using DAG as substrate measured after 5 mins in presence of [ga...

Eur J Med Chem 164: 378-390 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.061
More data for this
Ligand-Target Pair
Diacylglycerol kinase alpha


(Homo sapiens)		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/a 1.06E+4n/an/an/an/an/an/a



University of Piemonte Orientale

Curated by ChEMBL


Assay Description
Inhibition of OST-tagged DGKalpha (unknown origin) expressed in MDCK cell homogenates using DAG as substrate measured after 5 mins in presence of [ga...

Eur J Med Chem 164: 378-390 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.061
More data for this
Ligand-Target Pair
Diacylglycerol kinase alpha


(Sus scrofa)		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Piemonte Orientale

Curated by ChEMBL


Assay Description
Inhibition of pig FLAG3-tagged DGKalpha expressed in African green monkey COS7 cells using 1,2-dioleoyl-sn-glycerol as substrate measured after 30 mi...

Eur J Med Chem 164: 378-390 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.061
More data for this
Ligand-Target Pair
Diacylglycerol kinase alpha


(Homo sapiens)		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/a 300n/an/an/an/an/an/a



University of Piemonte Orientale

Curated by ChEMBL


Assay Description
Inhibition of DGKalpha in human erythrocytes using OAG as substrate preincubated for 1 min followed by OAG addition and measured after 8 mins in pres...

Eur J Med Chem 164: 378-390 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.061
More data for this
Ligand-Target Pair
Diacylglycerol kinase alpha


(Sus scrofa)		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Piemonte Orientale

Curated by ChEMBL


Assay Description
Inhibition of pig FLAG3-tagged DGKalpha expressed in African green monkey COS7 cells using 1,2-dioleoyl-sn-glycerol as substrate measured after 30 mi...

Eur J Med Chem 164: 378-390 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.061
More data for this
Ligand-Target Pair
Diacylglycerol kinase alpha


(Homo sapiens)		BDBM43868
PNG
(3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]e...)
Show SMILES Fc1ccc(cc1)C(=C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccc(F)cc1 |(8.41,-6.25,;8.41,-4.71,;9.75,-3.94,;9.75,-2.4,;8.41,-1.63,;7.08,-2.4,;7.08,-3.94,;8.41,-.09,;9.75,.68,;9.75,2.22,;11.08,2.99,;12.42,2.22,;13.75,2.99,;15.08,2.22,;16.42,2.99,;16.42,4.53,;15.08,5.3,;17.75,5.3,;19.08,4.53,;20.46,5.35,;21.86,4.56,;21.86,2.96,;20.46,2.16,;19.08,2.99,;17.75,2.22,;17.75,.68,;12.42,.68,;11.08,-.09,;7.08,.68,;5.75,-.09,;4.41,.68,;4.41,2.22,;3.08,2.99,;5.75,2.99,;7.08,2.22,)|
Show InChI InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
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n/an/a 300n/an/an/an/an/an/a



University of Piemonte Orientale

Curated by ChEMBL


Assay Description
Inhibition of DGKalpha in human erythrocytes using OAG as substrate preincubated for 1 min followed by OAG addition and measured after 8 mins in pres...

Eur J Med Chem 164: 378-390 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.061
More data for this
Ligand-Target Pair