cannabidiol [Ligand Id: 4150] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL190461 (BTX-1204, BTX-1503, (-)-cannabidiol, Cannabidiol, Cannabidiol solution, (-)-cbd, CBD, .delta.1(2)-trans-cannabidiol, Epidiolex, GWP42003, GWP-42003, GWP-42003-P, GWP42003-P, (-)-trans-cannabidiol)
  • Acetylcholinesterase in Electrophorus electricus [ChEMBL: CHEMBL4078] [UniProtKB: O42275]
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  • α2B-adrenoceptor/Alpha-2b adrenergic receptor in Human [ChEMBL: CHEMBL1942] [GtoPdb: 26] [UniProtKB: P18089]
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  • α2C-adrenoceptor/Alpha-2c adrenergic receptor in Human [ChEMBL: CHEMBL1916] [GtoPdb: 27] [UniProtKB: P18825]
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  • Fatty acid amide hydrolase/Anandamide amidohydrolase in Rat [ChEMBL: CHEMBL3229] [GtoPdb: 1400] [UniProtKB: P97612]
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  • CB1 receptor/Cannabinoid CB1 receptor in Human [ChEMBL: CHEMBL218] [GtoPdb: 56] [UniProtKB: P21554]
  • CB1 receptor/Cannabinoid CB1 receptor in Rat [ChEMBL: CHEMBL3571] [GtoPdb: 56] [UniProtKB: P20272]
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  • CB2 receptor/Cannabinoid CB2 receptor in Human [ChEMBL: CHEMBL253] [GtoPdb: 57] [UniProtKB: P34972]
  • CB2 receptor/Cannabinoid CB2 receptor in Mouse [ChEMBL: CHEMBL5373] [GtoPdb: 57] [UniProtKB: P47936]
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  • δ receptor/Delta opioid receptor in Human [ChEMBL: CHEMBL236] [GtoPdb: 317] [UniProtKB: P41143]
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  • D1 receptor/Dopamine D1 receptor in Human [ChEMBL: CHEMBL2056] [GtoPdb: 214] [UniProtKB: P21728]
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  • H3 receptor/Histamine H3 receptor in Human [ChEMBL: CHEMBL264] [GtoPdb: 264] [UniProtKB: Q9Y5N1]
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  • κ receptor/Kappa opioid receptor in Human [ChEMBL: CHEMBL237] [GtoPdb: 318] [UniProtKB: P41145]
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  • L-lactate dehydrogenase A chain in Human [ChEMBL: CHEMBL4835] [UniProtKB: P00338]
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  • μ receptor/Mu opioid receptor in Human [ChEMBL: CHEMBL233] [GtoPdb: 319] [UniProtKB: P35372]
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  • N-Acylethanolamine acid amidase/N-acylsphingosine-amidohydrolase in Human [ChEMBL: CHEMBL4349] [GtoPdb: 1402] [UniProtKB: Q02083]
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  • Peroxisome proliferator-activated receptor-γ/Peroxisome proliferator-activated receptor gamma in Human [ChEMBL: CHEMBL235] [GtoPdb: 595] [UniProtKB: P37231]
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  • 5-HT1A receptor/Serotonin 1a (5-HT1a) receptor in Human [ChEMBL: CHEMBL214] [GtoPdb: 1] [UniProtKB: P08908]
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  • 5-HT2A receptor/Serotonin 2a (5-HT2a) receptor in Rat [ChEMBL: CHEMBL322] [GtoPdb: 6] [UniProtKB: P14842]
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  • 5-HT2C receptor/Serotonin 2c (5-HT2c) receptor in Human [ChEMBL: CHEMBL225] [GtoPdb: 8] [UniProtKB: P28335]
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  • Diacylglycerol lipase α/Sn1-specific diacylglycerol lipase alpha in Human [ChEMBL: CHEMBL5545] [GtoPdb: 1396] [UniProtKB: Q9Y4D2]
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  • TRPA1/Transient receptor potential cation channel subfamily A member 1 in Rat [ChEMBL: CHEMBL5160] [GtoPdb: 485] [UniProtKB: Q6RI86]
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  • TRPM8/Transient receptor potential cation channel subfamily M member 8 in Rat [ChEMBL: CHEMBL5011] [GtoPdb: 500] [UniProtKB: Q8R455]
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  • TRPV2 in Human [GtoPdb: 508] [UniProtKB: Q9Y5S1]
  • TRPV2/Transient receptor potential cation channel subfamily V member 2 in Rat [ChEMBL: CHEMBL2863] [GtoPdb: 508] [UniProtKB: Q9WUD2]
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  • TRPV4/Transient receptor potential cation channel subfamily V member 4 in Rat [ChEMBL: CHEMBL2775] [GtoPdb: 510] [UniProtKB: Q9ERZ8]
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  • Cav1.2/Voltage-gated L-type calcium channel alpha-1C subunit in Rat [ChEMBL: CHEMBL3762] [GtoPdb: 529] [UniProtKB: P22002]
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  • GPR18 in Human [GtoPdb: 89] [UniProtKB: Q14330]
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  • TRPV3 in Rat [GtoPdb: 509]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
Acetylcholinesterase in Electrophorus electricus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4078] [UniProtKB: O42275]
ChEMBL Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method B 4.77 pIC50 17070 nM IC50 Eur J Med Chem (2021) 223: 113735-113735 [PMID:34371367]
α2B-adrenoceptor/Alpha-2b adrenergic receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1942] [GtoPdb: 26] [UniProtKB: P18089]
ChEMBL Inhibition of alpha2B receptor (unknown origin) B 5.49 pKi 3200 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
α2C-adrenoceptor/Alpha-2c adrenergic receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1916] [GtoPdb: 27] [UniProtKB: P18825]
ChEMBL Inhibition of alpha2C receptor (unknown origin) B 5.43 pKi 3700 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
Fatty acid amide hydrolase/Anandamide amidohydrolase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3229] [GtoPdb: 1400] [UniProtKB: P97612]
ChEMBL Inhibition of FAAH in rat brain membranes using [14C]-AEA as substrate measured after 30 mins by scintillation counting method B 4.27 pIC50 53200 nM IC50 J Nat Prod (2019) 82: 636-646 [PMID:30816712]
CB1 receptor/Cannabinoid CB1 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL218] [GtoPdb: 56] [UniProtKB: P21554]
ChEMBL Binding affinity towards cloned human Cannabinoid receptor 1 B 3.64 pKi 3.64 nM Log Ki J. Med. Chem. (2000) 43: 2300-2309 [PMID:10882356]
ChEMBL Binding affinity to human CB1 receptor B 5.36 pKi 4350 nM Ki J. Med. Chem. (2013) 56: 8224-8256 [PMID:23865723]
ChEMBL Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cells incubated for 1 hr by liquid scintillation spectrometry B 5.36 pKi 4350 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
ChEMBL Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells B 5.62 pKi 2400 nM Ki J. Med. Chem. (2010) 53: 4332-4353 [PMID:20218623]
ChEMBL Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in Sf9 cell membranes co-expressing Galphai3beta1gamma2 measured after 90 mins by scintillation counting method B 5.84 pKi 1459 nM Ki J Nat Prod (2019) 82: 636-646 [PMID:30816712]
CB1 receptor/Cannabinoid CB1 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3571] [GtoPdb: 56] [UniProtKB: P20272]
ChEMBL Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain B 5 pKi >10000 nM Ki J. Med. Chem. (2006) 49: 1113-1117 [PMID:16451075]
ChEMBL Displacement of [3H]-HU-243 from CB1 receptor in Sabra rat brain synaptosomes after 90 mins B 5 pKi >10000 nM Ki ACS Med. Chem. Lett. (2016) 7: 424-428 [PMID:27096053]
ChEMBL Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55940 from purified rat forebrain synaptosomes B 5.9 pKi 1265 nM Ki Bioorg. Med. Chem. Lett. (2002) 12: 3583-3586 [PMID:12443781]
CB2 receptor/Cannabinoid CB2 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL253] [GtoPdb: 57] [UniProtKB: P34972]
ChEMBL Binding affinity towards cloned human cannabinoid receptor 2 B 3.46 pKi 3.46 nM Log Ki J. Med. Chem. (2000) 43: 2300-2309 [PMID:10882356]
ChEMBL Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells B 5 pKi 10000 nM Ki J. Med. Chem. (2010) 53: 4332-4353 [PMID:20218623]
ChEMBL Binding affinity to human CB2 receptor B 5.54 pKi 2860 nM Ki J. Med. Chem. (2013) 56: 8224-8256 [PMID:23865723]
ChEMBL Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cells incubated for 1 hr by liquid scintillation spectrometry B 5.54 pKi 2860 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
ChEMBL Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in Sf9 cell membranes co-expressing Galphai3beta1gamma2 measured after 90 mins by scintillation counting method B 6.43 pKi 372 nM Ki J Nat Prod (2019) 82: 636-646 [PMID:30816712]
CB2 receptor/Cannabinoid CB2 receptor in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5373] [GtoPdb: 57] [UniProtKB: P47936]
ChEMBL Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55940 from mouse spleen synaptosomes B 6.64 pKi 230 nM Ki Bioorg. Med. Chem. Lett. (2002) 12: 3583-3586 [PMID:12443781]
Caspase 1/Caspase-1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4801] [GtoPdb: 1617] [UniProtKB: P29466]
ChEMBL Binding affinity to recombinant human caspase-1 assessed as dissociation constant measured after 90 sec by SPR method B 7.73 pKd 18.8 nM Kd J Nat Prod (2021) 84: 1563-1572 [PMID:33955754]
Cholinesterase in Equus caballus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5763] [UniProtKB: P81908]
ChEMBL Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method B 6.17 pIC50 670 nM IC50 Eur J Med Chem (2021) 223: 113735-113735 [PMID:34371367]
δ receptor/Delta opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL236] [GtoPdb: 317] [UniProtKB: P41143]
ChEMBL Inhibition of delta-type opioid receptor receptor (unknown origin) B 5.19 pKi 6400 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
D1 receptor/Dopamine D1 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2056] [GtoPdb: 214] [UniProtKB: P21728]
ChEMBL Inhibition of D1 dopamine receptor (unknown origin) B 5.57 pKi 2700 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
GPR55/G-protein coupled receptor 55 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075322] [GtoPdb: 109] [UniProtKB: Q9Y2T6]
GtoPdb - - 6.46 pIC50 350 nM IC50 Br J Pharmacol (2007) 152: 1092-101 [PMID:17876302];
Pharmacol Rev (2010) 62: 588-631 [PMID:21079038]
ChEMBL Binding affinity to GPR55 B 6.35 pEC50 445 nM EC50 J. Med. Chem. (2010) 53: 4332-4353 [PMID:20218623]
Heat sensitive channel TRPV3 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3879847] [UniProtKB: Q4QYD9]
ChEMBL Antagonist activity at rat TRPV3 expressed in HEK293 cells assessed as inhibition of thymol-induced Ca2+ response preincubated for 5 mins followed by thymol addition by Fluo-4AM dye based fluorescence assay B 6.12 pIC50 750 nM IC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
ChEMBL Agonist activity at rat TRPV3 stably transfected in HEK293 cells assessed as increase in calcium influx in presence of ionomycin by Fluo-4-AM dye based spectrofluorimetric method B 6.29 pEC50 510 nM EC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
H3 receptor/Histamine H3 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL264] [GtoPdb: 264] [UniProtKB: Q9Y5N1]
ChEMBL Inhibition of histamine H3 receptor (unknown origin) B 5.51 pKi 3100 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
κ receptor/Kappa opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL237] [GtoPdb: 318] [UniProtKB: P41145]
ChEMBL Inhibition of kappa-type opioid receptor (unknown origin) B 5.64 pKi 2300 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
L-lactate dehydrogenase A chain in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4835] [UniProtKB: P00338]
ChEMBL Non-competitive inhibition of human LDHA assessed as reduction in lactate production using pyruvate as substrate in presence of NADH by Lineweaver-Burk plot analysis B 4.62 pKi 24000 nM Ki J Nat Prod (2021) 84: 1469-1477 [PMID:33887133]
μ receptor/Mu opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL233] [GtoPdb: 319] [UniProtKB: P35372]
ChEMBL Inhibition of mu-type opioid receptor (unknown origin) B 5.89 pKi 1300 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
N-Acylethanolamine acid amidase/N-acylsphingosine-amidohydrolase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4349] [GtoPdb: 1402] [UniProtKB: Q02083]
ChEMBL Inhibition of recombinant human NAAA expressed in HEK293 cells using [14C]-N-palmitoylethanolamine as substrate measured after 30 mins by beta-counting method B 4 pIC50 >100000 nM IC50 J Nat Prod (2019) 82: 636-646 [PMID:30816712]
Peroxisome proliferator-activated receptor-γ/Peroxisome proliferator-activated receptor gamma in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL235] [GtoPdb: 595] [UniProtKB: P37231]
ChEMBL Agonist activity at GAL4-tagged PPARgamma (unknown origin) transiently expressed in HEK293T cells co-transfected with GAL4-tagged luc incubated for 6 hrs by dual luciferase reporter gene assay B 4.6 pEC50 >25000 nM EC50 J Nat Prod (2020) 83: 1711-1715 [PMID:32315173]
5-HT1A receptor/Serotonin 1a (5-HT1a) receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL214] [GtoPdb: 1] [UniProtKB: P08908]
ChEMBL Displacement of [3H]8-OH-DPAT from human 5-HT1a receptor expressed in CHO cells incubated for 30 mins by liquid scintillation counting method B 5.1 pEC50 8000 nM EC50 J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
5-HT2A receptor/Serotonin 2a (5-HT2a) receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL322] [GtoPdb: 6] [UniProtKB: P14842]
ChEMBL Displacement of [3H] ketanserin from rat 5-HT2aR expressed in mouse NIH/3T3 cells incubated for 30 mins by liquid scintillation counting method B 4.49 pEC50 32000 nM EC50 J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
5-HT2C receptor/Serotonin 2c (5-HT2c) receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL225] [GtoPdb: 8] [UniProtKB: P28335]
ChEMBL Inhibition of 5-HT2C (unknown origin) B 5.96 pKi 1100 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
σ2/Sigma intracellular receptor 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4105907] [GtoPdb: 2553] [UniProtKB: Q5BJF2]
ChEMBL Inhibition of sigma2 receptor (unknown origin) B 5.47 pKi 3400 nM Ki J Med Chem (2020) 63: 12137-12155 [PMID:32804502]
Diacylglycerol lipase α/Sn1-specific diacylglycerol lipase alpha in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5545] [GtoPdb: 1396] [UniProtKB: Q9Y4D2]
ChEMBL Inhibition of recombinant human DAGLalpha expressed in COS7 cells using [14C]-oleoyl-2-arachidonoyl-glycerol as substrate measured after 20 mins by beta-counting method B 4 pIC50 >100000 nM IC50 J Nat Prod (2019) 82: 636-646 [PMID:30816712]
TRPA1/Transient receptor potential cation channel subfamily A member 1 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5160] [GtoPdb: 485] [UniProtKB: Q6RI86]
ChEMBL Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allylisothiocyanate-induced Ca2+ response preincubated for 5 mins followed by allylisothiocyanate addition by Fluo-4AM dye based fluorescence assay B 6.35 pIC50 450 nM IC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
ChEMBL Agonist activity at rat TRPA1 stably transfected in HEK293 cells assessed as increase in calcium influx in presence of allylisothiocyanate by Fluo-4-AM dye based spectrofluorimetric method B 6.32 pEC50 480 nM EC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
ChEMBL Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as increase in intracellular calcium influx F 7.02 pEC50 96 nM EC50 J. Med. Chem. (2010) 53: 5085-5107 [PMID:20356305]
TRPM8/Transient receptor potential cation channel subfamily M member 8 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5011] [GtoPdb: 500] [UniProtKB: Q8R455]
ChEMBL Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced Ca2+ response preincubated for 5 mins followed by icilin addition by Fluo-4AM dye based fluorescence assay B 5.55 pIC50 2800 nM IC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
TRPV2 in Human [GtoPdb: 508] [UniProtKB: Q9Y5S1]
GtoPdb - - 4.5 pEC50 31700 nM EC50 J Neurosci (2008) 28: 6231-8 [PMID:18550765]
TRPV2/Transient receptor potential cation channel subfamily V member 2 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2863] [GtoPdb: 508] [UniProtKB: Q9WUD2]
ChEMBL Antagonist activity at rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ response preincubated for 5 mins followed by LPC addition by Fluo-4AM dye based fluorescence assay B 5.96 pIC50 1100 nM IC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
GtoPdb - - 5.43 pEC50 3700 nM EC50 J Neurosci (2008) 28: 6231-8 [PMID:18550765]
ChEMBL Agonist activity at rat TRPV2 stably transfected in HEK293 cells assessed as increase in calcium influx in presence of ionomycin by Fluo-4-AM dye based spectrofluorimetric method B 5.92 pEC50 1200 nM EC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
TRPV4/Transient receptor potential cation channel subfamily V member 4 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2775] [GtoPdb: 510] [UniProtKB: Q9ERZ8]
ChEMBL Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK1016790A-induced Ca2+ response preincubated for 5 mins followed by GSK1016790A addition by Fluo-4AM dye based fluorescence assay B 5.23 pIC50 5900 nM IC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
ChEMBL Agonist activity at rat TRPV4 stably transfected in HEK293 cells assessed as increase in calcium influx in presence of ionomycin by Fluo-4-AM dye based spectrofluorimetric method B 6.05 pEC50 900 nM EC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
TRPV1/Vanilloid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4794] [GtoPdb: 507] [UniProtKB: Q8NER1]
ChEMBL Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ response preincubated for 5 mins followed by capsaicin addition by Fluo-4AM dye based fluorescence assay B 5.43 pIC50 3700 nM IC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
ChEMBL Agonist activity at human TRPV1 stably transfected in HEK293 cells assessed as increase in calcium influx in presence of ionomycin by Fluo-4-AM dye based spectrofluorimetric method B 5.39 pEC50 4100 nM EC50 J Nat Prod (2020) 83: 2727-2736 [PMID:32880179]
Cav1.2/Voltage-gated L-type calcium channel alpha-1C subunit in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3762] [GtoPdb: 529] [UniProtKB: P22002]
ChEMBL Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat ventricular myocytes F 7 pIC50 100 nM IC50 IC50 data for the L-type calcium channel extracted from a set of literature articles
GPR18 in Human [GtoPdb: 89] [UniProtKB: Q14330]
GtoPdb - - 4.29 pEC50 51100 nM EC50 Br J Pharmacol (2012) 165: 2414-24 [PMID:21595653]
TRPV3 in Rat [GtoPdb: 509]
GtoPdb Calcium imaging - 5.43 pEC50 3700 nM EC50 Acta Physiol (Oxf) (2012) 204: 255-66 [PMID:21726418]

ChEMBL data shown on this page come from version 31:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, Cibrián-Uhalte E, Davies M, Dedman N, Karlsson A, Magariños MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]