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ChEMBL ligand: CHEMBL163 (A-84538, ABBOTT-84538, ABT-538, Empetus, Norvir, NSC-693184, Ritomune, Ritonavir, Ritonavir related compounds mixture, Ritonavirum, Ritovir, Viekirax, Viriton) |
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DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
---|---|---|---|---|---|---|---|---|
ABCG2/ATP-binding cassette sub-family G member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5393] [GtoPdb: 792] [UniProtKB: Q9UNQ0] | ||||||||
ChEMBL | TP_TRANSPORTER: increase in mitoxantrone intracellular accumulation in BCRP-expressing HEK cells | F | 4.71 | pIC50 | 19500 | nM | IC50 | J Pharmacol Exp Ther (2004) 310: 334-341 [PMID:15007102] |
Sodium/bile acid and sulphated solute cotransporter 1/Bile acid transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5287] [GtoPdb: 959] [UniProtKB: Q14973] | ||||||||
ChEMBL | Binding affinity to NTCP (unknown origin) | B | 4.74 | pKi | 18400 | nM | Ki | J Med Chem (2022) 65: 12546-12561 [PMID:36111355] |
CYP2C9/Cytochrome P450 2C9 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3397] [GtoPdb: 1326] [UniProtKB: P11712] | ||||||||
ChEMBL | DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | B | 7.8 | pIC50 | 16 | nM | IC50 | DrugMatrix in vitro pharmacology data |
CYP2D6/Cytochrome P450 2D6 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL289] [GtoPdb: 1329] [UniProtKB: P10635] | ||||||||
ChEMBL | DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | B | 4.3 | pIC50 | 50000 | nM | IC50 | DrugMatrix in vitro pharmacology data |
CYP3A4/Cytochrome P450 3A4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684] | ||||||||
GtoPdb | - | - | 7 | pKi | <100 | nM | Ki | Antimicrob Agents Chemother (2008) 52: 1663-9 [PMID:18285471] |
ChEMBL | DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin) | B | 7.8 | pIC50 | 16 | nM | IC50 | DrugMatrix in vitro pharmacology data |
Human immunodeficiency virus type 1 protease in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL243] [UniProtKB: Q72874] | ||||||||
ChEMBL | Equilibrium constant for the interaction between inhibitor and HIV-1 Protease | B | 9.22 | pKd | 0.61 | nM | Kd | J Med Chem (2002) 45: 5430-5439 [PMID:12459011] |
ChEMBL | Binding affinity for human immunodeficiency virus type 1 protease | B | 9.22 | pKd | 0.6 | nM | Kd | J Med Chem (2004) 47: 5953-5961 [PMID:15537350] |
ChEMBL | Dissociation constant obtained by inhibition of mutant HIV-protease (A-44) | B | 7.22 | pKi | 60 | nM | Ki | J Med Chem (2000) 43: 3386-3399 [PMID:10978186] |
ChEMBL | Dissociation constant obtained by inhibition of mutant HIV-protease (K-60) | B | 7.4 | pKi | 40 | nM | Ki | J Med Chem (2000) 43: 3386-3399 [PMID:10978186] |
ChEMBL | Dissociation constant obtained by inhibition of mutant HIV-protease (V-18) | B | 7.64 | pKi | 23 | nM | Ki | J Med Chem (2000) 43: 3386-3399 [PMID:10978186] |
ChEMBL | Inhibitory concentration against HIV-1 protease | B | 9.09 | pKi | 0.82 | nM | Ki | J Med Chem (2001) 44: 3083-3091 [PMID:11543677] |
ChEMBL | Inhibition constant against HIV-1 Protease | B | 9.23 | pKi | 0.59 | nM | Ki | J Med Chem (2002) 45: 5430-5439 [PMID:12459011] |
ChEMBL | Inhibition constant for human immunodeficiency virus type 1 protease | B | 9.23 | pKi | 0.59 | nM | Ki | J Med Chem (2004) 47: 5953-5961 [PMID:15537350] |
ChEMBL | Binding affinity to inhibit the purified wild-type HIV-1 Protease | B | 9.43 | pKi | 0.37 | nM | Ki | J Med Chem (1997) 40: 181-191 [PMID:9003516] |
ChEMBL | Binding affinity for HIV -1 Protease | B | 9.43 | pKi | 0.37 | nM | Ki | Bioorg Med Chem Lett (1999) 9: 3217-3220 [PMID:10576691] |
ChEMBL | Affinity against HIV protease | B | 9.43 | pKi | 0.37 | nM | Ki | J Med Chem (1997) 40: 4079-4088 [PMID:9406598] |
ChEMBL | Inhibitory activity against HIV-1 protease | B | 9.43 | pKi | 0.37 | nM | Ki | J Med Chem (1996) 39: 4299-4312 [PMID:8863807] |
ChEMBL | Tested for inhibitor binding of D25N/V82A mutant of HIV PR | B | 9.92 | pKi | 0.12 | nM | Ki | J Med Chem (2004) 47: 2030-2036 [PMID:15056001] |
ChEMBL | Dissociation constant obtained by inhibition of Wild-type protease | B | 10.21 | pKi | 0.06 | nM | Ki | J Med Chem (2000) 43: 3386-3399 [PMID:10978186] |
ChEMBL | Inhibition of HIV protease | B | 10.7 | pKi | 0.02 | nM | Ki | Bioorg Med Chem Lett (2000) 10: 1159-1162 [PMID:10866371] |
ChEMBL | Inhibitory activity against purified HIV protease | B | 10.7 | pKi | 0.02 | nM | Ki | Bioorg Med Chem Lett (1995) 5: 2725-2728 |
ChEMBL | Binding affinity to HIV1 protease assessed as inhibition constant | B | 10.82 | pKi | 0.01 | nM | Ki | J Med Chem (2016) 59: 5172-5208 [PMID:26799988] |
ChEMBL | Tested for inhibitor binding of wild-type HIV PR | B | 10.82 | pKi | 0.01 | nM | Ki | J Med Chem (2004) 47: 2030-2036 [PMID:15056001] |
ChEMBL | Inhibition constant of ritonavir towards HIV protease was determined | B | 10.82 | pKi | 0.01 | nM | Ki | Bioorg Med Chem Lett (1997) 7: 699-704 |
κ receptor/Kappa opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL237] [GtoPdb: 318] [UniProtKB: P41145] | ||||||||
ChEMBL | DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine) | B | 5.26 | pKi | 5462 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine) | B | 4.86 | pIC50 | 13655 | nM | IC50 | DrugMatrix in vitro pharmacology data |
Multidrug and toxin extrusion/Multidrug and toxin extrusion protein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743126] [GtoPdb: 1216] [UniProtKB: Q96FL8] | ||||||||
ChEMBL | Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay | B | 5.36 | pIC50 | 4400 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
ChEMBL | Inhibition of human MATE1-mediated [14]-metformin uptake expressed in polarized MDCK2 cells after 5 mins by liquid scintillation counting analysis | B | 5.68 | pIC50 | 2100 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
ChEMBL | Inhibition of human MATE1-mediated [14]-metformin uptake expressed in HEK293 cells after 1.5 mins by scintillation counting analysis | B | 7.1 | pIC50 | 80 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
MATE2/Multidrug and toxin extrusion protein 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743127] [GtoPdb: 1217] [UniProtKB: Q86VL8] | ||||||||
ChEMBL | Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay | B | 4.63 | pIC50 | 23700 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
ChEMBL | Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells up to 500 uM after 1.5 mins by fluorescence assay | B | 5.36 | pIC50 | 4400 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
μ receptor/Mu opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL233] [GtoPdb: 319] [UniProtKB: P35372] | ||||||||
ChEMBL | DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine) | B | 4.58 | pKi | 26606 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine) | B | 4.18 | pIC50 | 65542 | nM | IC50 | DrugMatrix in vitro pharmacology data |
NK2 receptor/Neurokinin 2 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2327] [GtoPdb: 361] [UniProtKB: P21452] | ||||||||
ChEMBL | DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968) | B | 6.06 | pKi | 874 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968) | B | 5.58 | pIC50 | 2622 | nM | IC50 | DrugMatrix in vitro pharmacology data |
ABCB1/P-glycoprotein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4302] [GtoPdb: 768] [UniProtKB: P08183] | ||||||||
ChEMBL | Inhibition of human MDR1-dependent accumulation of calcein-AM expressed in MDCK2 cells | B | 4.4 | pIC50 | 39600 | nM | IC50 | Antimicrob Agents Chemother (2007) 51: 3498-3504 [PMID:17664327] |
ChEMBL | TP_TRANSPORTER: inhibition of cyclosporin A uptake (cyclosporin A: 10 uM) in MDR1-expressing LLC-PK1 cells | F | 4.8 | pIC50 | 15700 | nM | IC50 | J Pharmacol Exp Ther (2003) 304: 1161-1171 [PMID:12604693] |
ChEMBL | Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 4.92 | pIC50 | 12000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells | F | 4.92 | pIC50 | 12000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
ChEMBL | TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells | F | 5.42 | pIC50 | 3800 | nM | IC50 | Drug Metab Dispos (2000) 28: 655-660 [PMID:10820137] |
ChEMBL | Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC | F | 5.82 | pIC50 | 1500 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
P-glycoprotein 1 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3467] [UniProtKB: P06795] | ||||||||
ChEMBL | Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1b-expressing LLC-PK1 cells | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
ABCB1/P-glycoprotein 3 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2573] [GtoPdb: 768] [UniProtKB: P21447] | ||||||||
ChEMBL | Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1a-expressing LLC-PK1 cells | F | 4.3 | pIC50 | 50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
Plasmodium falciparum plasmepsin V/Plasmepsin V in Plasmodium falciparum 3D7 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3559649] [GtoPdb: 3106] [UniProtKB: Q8I6Z5] | ||||||||
ChEMBL | Inhibition of Plasmodium falciparum DC6 plasmepsin-5 using DABCYL-GNKRTLAQKQG-EDANS as substrate measured every 15 mins of 75 mins by fluorescence assay | B | 4.7 | pIC50 | >20000 | nM | IC50 | ACS Med Chem Lett (2014) 5: 89-93 [PMID:24900778] |
Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
ChEMBL | DNDI: Malaria in Vitro, 72 hour | F | 4.79 | pIC50 | 16230 | nM | IC50 | Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning |
ChEMBL | Antimicrobial activity against Plasmodium falciparum at ring stage | F | 5.01 | pIC50 | 9664 | nM | IC50 | Antimicrob Agents Chemother (2008) 52: 2435-2441 [PMID:18443130] |
ChEMBL | Antimalarial activity against Plasmodium falciparum FAC8 | F | 5.15 | pEC50 | 7000 | nM | EC50 | Antimicrob Agents Chemother (2007) 51: 759-762 [PMID:17088482] |
ChEMBL | Antimicrobial activity against Plasmodium falciparum harboring HFP-tagged Pfs16 protein after 48 hrs | F | 5.3 | pEC50 | 5000 | nM | EC50 | Antimicrob Agents Chemother (2010) 54: 1334-1337 [PMID:20028821] |
ChEMBL | Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum D10 after 48 hrs | F | 5.52 | pEC50 | 3000 | nM | EC50 | Antimicrob Agents Chemother (2010) 54: 1334-1337 [PMID:20028821] |
ChEMBL | Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum 3D7 after 48 hrs | F | 5.52 | pEC50 | 3000 | nM | EC50 | Antimicrob Agents Chemother (2010) 54: 1334-1337 [PMID:20028821] |
ChEMBL | Antimalarial activity against Plasmodium falciparum D10 | F | 5.96 | pEC50 | 1100 | nM | EC50 | Antimicrob Agents Chemother (2007) 51: 759-762 [PMID:17088482] |
ChEMBL | Antimalarial activity against Plasmodium falciparum Dd2 | F | 6.07 | pEC50 | 850 | nM | EC50 | Antimicrob Agents Chemother (2007) 51: 759-762 [PMID:17088482] |
Plasmodium vivax (target type: ORGANISM) [ChEMBL: CHEMBL613013] | ||||||||
ChEMBL | Antimicrobial activity against Plasmodium vivax at trophozoite stage | F | 5.65 | pIC50 | 2233 | nM | IC50 | Antimicrob Agents Chemother (2008) 52: 2435-2441 [PMID:18443130] |
Plasmodium yoelii yoelii (target type: ORGANISM) [ChEMBL: CHEMBL612328] | ||||||||
ChEMBL | Antimicrobial activity against Plasmodium yoelii 265 liver infected in mammalian hepatocytes after 48 hrs | F | 7.47 | pIC50 | 34.2 | nM | IC50 | Antimicrob Agents Chemother (2008) 52: 1215-1220 [PMID:18212104] |
Protease in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2366517] [UniProtKB: Q9YQ12] | ||||||||
ChEMBL | Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay | B | 9.1 | pKi | 0.8 | nM | Ki | J Med Chem (2010) 53: 607-615 [PMID:19961222] |
ChEMBL | Inhibition of HIV1 protease using fluorogenic hexapeptide substrate (2-aminobenzoyl)Thr-Ile-Nle-(p-nitro)Phe-Gln-Arg by fluorimeter | B | 9.5 | pKi | 0.31 | nM | Ki | Medchemcomm (2011) 2: 1093-1098 |
ChEMBL | Inhibition of HIV1 protease | B | 10.01 | pKi | 0.1 | nM | Ki | Bioorg Med Chem (2008) 16: 1299-1308 [PMID:17981045] |
ChEMBL | Inhibition of HIV1 protease | B | 10.47 | pKi | 0.03 | nM | Ki | Antimicrob Agents Chemother (2007) 51: 4036-4043 [PMID:17638694] |
ChEMBL | Inhibition of HIV1 protease | B | 5.01 | pIC50 | 9850 | nM | IC50 | Bioorg Med Chem (2013) 21: 1964-1971 [PMID:23415084] |
ChEMBL | Inhibition of HIV-1 protease | B | 9.22 | pIC50 | 0.6 | nM | IC50 | Bioorg Med Chem Lett (2014) 24: 989-994 [PMID:24411125] |
ChEMBL | Inhibition of HIV1 3B protease infected in human MT4 cells assessed as protection from virus induced cytopathogenicity measured after 5 days post infection by MTT assay | B | 6.82 | pEC50 | 150 | nM | EC50 | Bioorg Med Chem Lett (2018) 28: 2379-2381 [PMID:29934245] |
CoV Replicase polyprotein 1ab/CoV RNA-dependent RNA polymerase/CoV Non-structural protein 15/CoV Non-structural protein 13/Replicase polyprotein 1ab in Severe acute respiratory syndrome coronavirus 2 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523582] [GtoPdb: 3125, 3139, 3206, 3261] [UniProtKB: P0DTD1] | ||||||||
ChEMBL | Inhibition of SARS-CoV-2 MPro | B | 4.7 | pIC50 | >20000 | nM | IC50 | Bioorg Med Chem (2021) 29: 115860-115860 [PMID:33191083] |
Organic cation transporter 1/Solute carrier family 22 member 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5685] [GtoPdb: 1019] [UniProtKB: O15245] | ||||||||
ChEMBL | Inhibition of human OCT1-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay | B | 4.47 | pIC50 | 33900 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
Organic cation transporter 2/Solute carrier family 22 member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743122] [GtoPdb: 1020] [UniProtKB: O15244] | ||||||||
ChEMBL | Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay | B | 4.61 | pIC50 | 24800 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
CYP5A1/Thromboxane-A synthase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1835] [GtoPdb: 1353] [UniProtKB: P24557] | ||||||||
ChEMBL | DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2) | B | 7.12 | pIC50 | 76 | nM | IC50 | DrugMatrix in vitro pharmacology data |
V1A receptor/Vasopressin V1a receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1889] [GtoPdb: 366] [UniProtKB: P37288] | ||||||||
ChEMBL | DRUGMATRIX: Vasopressin V1A radioligand binding (ligand: [125I] PhenylacetylTyr(Me)PheGlnAsnArgProArgTyr) | B | 5.3 | pKi | 4981 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Vasopressin V1A radioligand binding (ligand: [125I] PhenylacetylTyr(Me)PheGlnAsnArgProArgTyr) | B | 4.91 | pIC50 | 12416 | nM | IC50 | DrugMatrix in vitro pharmacology data |
CYP3A5 in Human [GtoPdb: 1338] [UniProtKB: P20815] | ||||||||
GtoPdb | - | - | 6.92 | pKi | 120 | nM | Ki | Curr Drug Metab (2005) 6: 413-54 [PMID:16248836] |
UDP glucuronosyltransferase family 1 member A1 in Human [GtoPdb: 2990] [UniProtKB: P22309] | ||||||||
GtoPdb | - | - | 5.77 | pIC50 | 1700 | nM | IC50 | Drug Metab Dispos (2011) 39: 322-9 [PMID:21030469] |
ChEMBL data shown on this page come from version 34:
Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
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]