orlistat [Ligand Id: 5277] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL175247 (Alli, Beacita, Lipstatin, NSC-758881, Orlipastat, Orlistat, RO 18-0647/002, RO-180647-002, RO-180647002, Tetrahydrolipstatin, Xenical) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| Fatty acid amide hydrolase/Anandamide amidohydrolase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2243] [GtoPdb: 1400] [UniProtKB: O00519] | ||||||||
| ChEMBL | Inhibition of recombinant FAAH transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe | B | 4 | pIC50 | >100000 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 5838-5841 [PMID:18657971] |
| Fatty acid amide hydrolase/Anandamide amidohydrolase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3229] [GtoPdb: 1400] [UniProtKB: P97612] | ||||||||
| ChEMBL | Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane | B | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2008) 51: 6970-6979 [PMID:18831576] |
| ChEMBL | Inhibition of rat histidine tagged FAAH expressed in Escherichia coli by coumarin ester substrate fluorescence assay | B | 8 | pIC50 | 10 | nM | IC50 | Bioorg Med Chem Lett (2012) 22: 4585-4592 [PMID:22738638] |
| CB1 receptor/Cannabinoid CB1 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL218] [GtoPdb: 56] [UniProtKB: P21554] | ||||||||
| ChEMBL | Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting | B | 5.6 | pKi | 2500 | nM | Ki | J Med Chem (2008) 51: 6970-6979 [PMID:18831576] |
| ChEMBL | Binding affinity for cannabinoid receptor 1 | B | 7 | pIC50 | <=100 | nM | IC50 | J Med Chem (2005) 48: 5059-5087 [PMID:16078824] |
| CB2 receptor/Cannabinoid CB2 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL253] [GtoPdb: 57] [UniProtKB: P34972] | ||||||||
| ChEMBL | Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting | B | 5 | pKi | >10000 | nM | Ki | J Med Chem (2008) 51: 6970-6979 [PMID:18831576] |
| lipase G, endothelial type/Endothelial lipase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5080] [GtoPdb: 2591] [UniProtKB: Q9Y5X9] | ||||||||
| ChEMBL | Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay | B | 8.22 | pIC50 | 6 | nM | IC50 | ACS Med Chem Lett (2018) 9: 1263-1268 [PMID:30613337] |
| fatty acid synthase/Fatty acid synthase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4158] [GtoPdb: 2608] [UniProtKB: P49327] | ||||||||
| GtoPdb | Inhibition of recombinant FASN thioesterase domain by fluorogenic assay | - | 6.55 | pKi | 280 | nM | Ki | J Med Chem (2011) 54: 5615-38 [PMID:21726077] |
| ChEMBL | Antagonist activity at recombinant FASN thioesterase domain by fluorogenic assay | F | 6.55 | pKi | 280 | nM | Ki | J Med Chem (2011) 54: 5615-5638 [PMID:21726077] |
| ChEMBL | Inhibition of human FAS thioster domain preincubated for 30 mins followed by 4-methylumbelliferyl heptanoate substrate addition measured every 5 mins for 60 mins by fluorescence assay | B | 5.33 | pIC50 | 4630 | nM | IC50 | Bioorg Med Chem (2017) 25: 2901-2916 [PMID:28236510] |
| GtoPdb | Inhibition of FAS thioesterase domain by fluorogenic assay | - | 5.87 | pIC50 | 1350 | nM | IC50 | J Med Chem (2008) 51: 5285-96 [PMID:18710210] |
| Hepatic lipase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2127] [UniProtKB: P11150] | ||||||||
| ChEMBL | Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay | B | 8.52 | pIC50 | 3 | nM | IC50 | ACS Med Chem Lett (2018) 9: 1263-1268 [PMID:30613337] |
| PLA2-G7/LDL-associated phospholipase A2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3514] [GtoPdb: 1432] [UniProtKB: Q13093] | ||||||||
| ChEMBL | Inhibition of recombinant PLA2g7 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe | B | 7.3 | pIC50 | 50 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 5838-5841 [PMID:18657971] |
| Lipoprotein lipase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2060] [UniProtKB: P06858] | ||||||||
| ChEMBL | Inhibition of recombinant human LPL expressed in COS7 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay | B | 7.18 | pIC50 | 66 | nM | IC50 | ACS Med Chem Lett (2018) 9: 1263-1268 [PMID:30613337] |
| αβ-Hydrolase 12/Monoacylglycerol lipase ABHD12 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5516] [GtoPdb: 3070] [UniProtKB: Q8N2K0] | ||||||||
| ChEMBL | Inhibition of human ABHD12 containing pCMV6-XL4-hABHD12 transfected into HEK293 cells | B | 6.72 | pIC50 | 190.55 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 1436-1442 [PMID:25752982] |
| ChEMBL | Inhibition of human ABHD12 expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method | B | 6.72 | pIC50 | 190.55 | nM | IC50 | Bioorg Med Chem (2015) 23: 6335-6345 [PMID:26344596] |
| ChEMBL | Inhibition of human ABHD12 containing pCMV6-XL4-hABHD12 transfected into HEK293 cells | B | 6.72 | pIC50 | 190 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 1436-1442 [PMID:25752982] |
| ChEMBL | Inhibition of human ABHD12 expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method | B | 6.72 | pIC50 | 190 | nM | IC50 | Bioorg Med Chem (2015) 23: 6335-6345 [PMID:26344596] |
| ChEMBL | Inhibition of recombinant ABHD12 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe | B | 7.1 | pIC50 | 80 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 5838-5841 [PMID:18657971] |
| GtoPdb | Inhibition of recombinant ABHD12 expressed in HEK293T cells, by SDS-PAGE using rhodamine-tagged FP probe. | - | 7.1 | pIC50 | 80 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 5838-41 [PMID:18657971] |
| αβ-Hydrolase 6/Monoacylglycerol lipase ABHD6 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2189127] [GtoPdb: 2919] [UniProtKB: Q9BV23] | ||||||||
| ChEMBL | Inhibition of human ABHD6 containing pCMV6-AC-hABHD6 transfected into HEK293 cells | B | 7.32 | pIC50 | 48 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 1436-1442 [PMID:25752982] |
| ChEMBL | Inhibition of human ABHD6 containing pCMV6-AC-hABHD6 transfected into HEK293 cells | B | 7.32 | pIC50 | 47.86 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 1436-1442 [PMID:25752982] |
| ChEMBL | Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10 mins before 2-AG substrate addition followed by rapid 40 fold compound dilution measured after 90 mins by HPLC method | B | 7.43 | pIC50 | 37.15 | nM | IC50 | Bioorg Med Chem (2015) 23: 6335-6345 [PMID:26344596] |
| ChEMBL | Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10 mins before 2-AG substrate addition followed by rapid 40 fold compound dilution measured after 60 mins by HPLC method | B | 7.7 | pIC50 | 19.95 | nM | IC50 | Bioorg Med Chem (2015) 23: 6335-6345 [PMID:26344596] |
| ChEMBL | Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10 mins before 2-AG substrate addition followed by rapid 40 fold compound dilution measured after 30 mins by HPLC method | B | 7.85 | pIC50 | 14.13 | nM | IC50 | Bioorg Med Chem (2015) 23: 6335-6345 [PMID:26344596] |
| ChEMBL | Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10 mins before 2-AG substrate addition followed by rapid 40 fold compound dilution measured after 10 mins by HPLC method | B | 7.88 | pIC50 | 13.18 | nM | IC50 | Bioorg Med Chem (2015) 23: 6335-6345 [PMID:26344596] |
| Neutral cholesterol ester hydrolase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5048] [UniProtKB: Q6PIU2] | ||||||||
| ChEMBL | Inhibition of recombinant KIAA1363 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe | B | 4 | pIC50 | >100000 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 5838-5841 [PMID:18657971] |
| pancreatic lipase/Pancreatic lipase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1812] [GtoPdb: 2590] [UniProtKB: P16233] | ||||||||
| ChEMBL | Inhibition of PTL (unknown origin) | B | 6.11 | pIC50 | 780 | nM | IC50 | Eur J Med Chem (2021) 216: 113358-113358 [PMID:33725656] |
| ChEMBL | Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins | B | 6.72 | pIC50 | 190 | nM | IC50 | ACS Med Chem Lett (2018) 9: 662-666 [PMID:30034597] |
| ChEMBL | Inhibition of recombinant human PL expressed in HEK293F cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay | B | 8.22 | pIC50 | 6 | nM | IC50 | ACS Med Chem Lett (2018) 9: 1263-1268 [PMID:30613337] |
| GtoPdb | - | - | 8.9 | pIC50 | 1.3 | nM | IC50 | Journal of Medicinal Plants Research (2010) 4: 2235-2242 |
| Pancreatic triacylglycerol lipase in Pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1687677] [UniProtKB: P00591] | ||||||||
| ChEMBL | Competitive inhibition of porcine pancreatic lipase 4-nitrophenyl butyrate substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by Dixon plot method | B | 5.01 | pKi | 9800 | nM | Ki | Bioorg Med Chem (2017) 25: 609-620 [PMID:27908755] |
| ChEMBL | Inhibition of porcine pancreatic lipase assessed as reduction in 4-nitrophenol formation from 4-nitrophenyl butyrate substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by spectrophotometer | B | 6 | pIC50 | 990 | nM | IC50 | Bioorg Med Chem (2017) 25: 609-620 [PMID:27908755] |
| ChEMBL | Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis | B | 6 | pIC50 | 990 | nM | IC50 | Bioorg Med Chem Lett (2017) 27: 3749-3754 [PMID:28705641] |
| ChEMBL | Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins | B | 6.1 | pIC50 | 800 | nM | IC50 | ACS Med Chem Lett (2018) 9: 662-666 [PMID:30034597] |
| ChEMBL | Inhibition of pig pancreatic lipase assessed as p-NPB hydrolysis by ELISA | B | 6.22 | pIC50 | 600 | nM | IC50 | Bioorg Med Chem Lett (2011) 21: 1512-1514 [PMID:21282056] |
| ChEMBL | Inhibition of pig pancreatic lipase assessed as hydrolysis of p-nitrophenylbutyrate to p-nitrophenol | B | 6.22 | pIC50 | 600 | nM | IC50 | Bioorg Med Chem Lett (2013) 23: 1099-1103 [PMID:23317572] |
| ChEMBL | Inhibition Assay: Particularly, pancreatic lipase inhibiting activity was measured by the conventional method known to those in the art (Kim, J. H.; Kim, H. J.; Park, H. W.; Youn, S. H.; Choi, D. Y.; Shin, C. S. FEMS Microbiol. Lett. 2007, 276, 93.). To prepare the enzyme buffer, 30 mL (10 units) of pig pancreatic lipase solution (Sigma, St. Louis, Mo.) and 1 mM EDTA (pH 6.8) were mixed with 10 mM MOPS (morpholinepropanesulphonic acid), which was added to 850 mL of tris buffer (100 mM Tris-HCl and 5 mM CaCl2, pH 7.0). Then, 100 mL of the rotenoisin A or B of the present invention was mixed with the prepared enzyme buffer at the experimental concentration. As the positive control, 880 mL of Orlistat (Roche, Basel, Switzerland) was mixed with the enzyme buffer. 20 mL of substrate solution containing 20 mM p-nitrophenylbutyrate dissolved in dimethyl formaide was added to the enzyme buffer, followed by culture for 15 minutes at 37° C. that was the temperature adequate for enzyme reaction. | B | 6.22 | pIC50 | 600 | nM | IC50 | US-9328123-B2. Rotenone derivatives and a use thereof (2016) |
| ChEMBL | Inhibition of porcine pancreatic lipase using pNPB as substrate measured after 30 mins | B | 6.4 | pIC50 | 400 | nM | IC50 | Bioorg Med Chem Lett (2019) 29: 2079-2084 [PMID:31300342] |
| ChEMBL | Inhibition of porcine pancreatic lipase using triolein as substrate measured after 10 mins | B | 6.44 | pIC50 | 360 | nM | IC50 | ACS Med Chem Lett (2018) 9: 274-278 [PMID:29541373] |
| ChEMBL | Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method | B | 6.49 | pIC50 | 320 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 3455-3457 [PMID:26227773] |
| ChEMBL | Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate preincubated for 15 mins prior substrate addition measured after 15 mins by spectrophotometry | B | 6.52 | pIC50 | 300 | nM | IC50 | Bioorg Med Chem Lett (2012) 22: 2760-2763 [PMID:22450131] |
| ChEMBL | Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins | B | 6.52 | pIC50 | 300 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 2269-2274 [PMID:25935644] |
| ChEMBL | Inhibition of porcine pancreatic lipase using micellar solution of triolein as substrate preincubated for 5 mins before substrate addition measured after 30 mins | B | 6.66 | pIC50 | 220 | nM | IC50 | Bioorg Med Chem Lett (2012) 22: 6410-6412 [PMID:22995617] |
| ChEMBL | Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins followed by substrate addition by spectrophotometric method | B | 7.92 | pIC50 | 12 | nM | IC50 | Bioorg Med Chem Lett (2016) 26: 2788-2794 [PMID:27156775] |
| ChEMBL | Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate after 20 mins | B | 8.4 | pIC50 | 4 | nM | IC50 | ACS Med Chem Lett (2018) 9: 274-278 [PMID:29541373] |
| ChEMBL | Inhibition of porcine pancreatic lipase using p-NPB as substrate pretreated for 15 mins followed by substrate addition measured after 15 mins by spectrophometric method | B | 8.4 | pIC50 | 4 | nM | IC50 | J Nat Prod (2018) 81: 1098-1102 [PMID:29667821] |
| proteasome 20S subunit beta 1/Proteasome component C5 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4208] [GtoPdb: 2404] [UniProtKB: P20618] | ||||||||
| ChEMBL | Inhibition of caspase-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Z-Leu-Leu-Glu-AMC substrate addition by fluorescence assay | B | 4 | pIC50 | >100000 | nM | IC50 | Bioorg Med Chem (2017) 25: 2901-2916 [PMID:28236510] |
| proteasome 20S subunit beta 2/Proteasome Macropain subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3492] [GtoPdb: 2405] [UniProtKB: P49721] | ||||||||
| ChEMBL | Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay | B | 4 | pIC50 | >100000 | nM | IC50 | Bioorg Med Chem (2017) 25: 2901-2916 [PMID:28236510] |
| proteasome 20S subunit beta 5/Proteasome Macropain subunit MB1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4662] [GtoPdb: 2406] [UniProtKB: P28074] | ||||||||
| ChEMBL | Inhibition of chymotrypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay | B | 4 | pIC50 | >100000 | nM | IC50 | Bioorg Med Chem (2017) 25: 2901-2916 [PMID:28236510] |
| Protein BAT5 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6168] [UniProtKB: O95870] | ||||||||
| ChEMBL | Inhibition of ABHD16A (unknown origin) | B | 6.77 | pIC50 | 170 | nM | IC50 | ACS Med Chem Lett (2018) 9: 1269-1273 [PMID:30613338] |
| ChEMBL | Inhibition of recombinant BAT5 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe | B | 7.52 | pIC50 | 30 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 5838-5841 [PMID:18657971] |
| diacylglycerol lipase α/Sn1-specific diacylglycerol lipase alpha in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5545] [GtoPdb: 1396] [UniProtKB: Q9Y4D2] | ||||||||
| ChEMBL | Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting | B | 6 | pIC50 | 1000 | nM | IC50 | J Med Chem (2008) 51: 6970-6979 [PMID:18831576] |
| GtoPdb | - | - | 7.2 | pIC50 | 60 | nM | IC50 | J Cell Biol (2003) 163: 463-8 [PMID:14610053] |
| ChEMBL | Inhibition of human recombinant DAGLalpha overexpressed in african green monkey COS7 cells | B | 7.22 | pIC50 | 60 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 5838-5841 [PMID:18657971] |
| ChEMBL | Inhibition of human DAGLalpha expressed in HEK293T cell membrane using [14C]SAG substrate in detergent free solution by FRET assay | B | 8 | pIC50 | 10 | nM | IC50 | Bioorg Med Chem Lett (2012) 22: 4585-4592 [PMID:22738638] |
| ChEMBL | Inhibition of human recombinant DAGLalpha expressed in African green monkey COS cells using sn-1-stearoyl-2-[14C]-arachidonoyl-glycerol as substrate incubated for 15 mins by beta counting analysis | B | 9 | pIC50 | 1 | nM | IC50 | Bioorg Med Chem (2016) 24: 1455-1468 [PMID:26917221] |
| diacylglycerol lipase α/Sn1-specific diacylglycerol lipase alpha in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5180] [GtoPdb: 1396] [UniProtKB: Q6WQJ1] | ||||||||
| ChEMBL | Inhibition of DAGLalpha in mouse N18TG2 cells assessed as inhibition of ionomycin-induced formation of 2-AG incubated for 20 mins by LC-MS analysis | B | 7.7 | pIC50 | 20 | nM | IC50 | Bioorg Med Chem (2016) 24: 1455-1468 [PMID:26917221] |
| diacylglycerol lipase β/Sn1-specific diacylglycerol lipase beta in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5521] [GtoPdb: 1397] [UniProtKB: Q8NCG7] | ||||||||
| ChEMBL | Inhibition of DAGLbeta (unknown origin) | B | 6.38 | pIC50 | 420 | nM | IC50 | Bioorg Med Chem (2016) 24: 1455-1468 [PMID:26917221] |
| GtoPdb | - | - | 7 | pIC50 | 100 | nM | IC50 | J Cell Biol (2003) 163: 463-8 [PMID:14610053] |
| ChEMBL | Inhibition of human recombinant DAGLbeta overexpressed in african green monkey COS7 cells | B | 7.22 | pIC50 | 60 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 5838-5841 [PMID:18657971] |
ChEMBL data shown on this page come from version 33:
Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. (2019) 'ChEMBL: towards direct deposition of bioassay data' Nucleic Acids Res., 47(D1). DOI: 10.1093/nar/gky1075. [EPMCID:30398643]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]
