darunavir [Ligand Id: 11243] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL1323 ((-)-darunavir, Darunavir, MC-114, Prezista, TMC 114, TMC-114, TMC114, TMC-41629, UIC-94017, UIC-940T)
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  • Human immunodeficiency virus type 1 protease in Human immunodeficiency virus 1 [ChEMBL: CHEMBL243] [UniProtKB: Q72874]
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  • Nav1.5/Sodium channel protein type V alpha subunit in Human [ChEMBL: CHEMBL1980] [GtoPdb: 582] [UniProtKB: Q14524]
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  • Kv7.1/Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) in Human [ChEMBL: CHEMBL2221347] [GtoPdb: 560] [UniProtKB: P15382, P51787]
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  • Kv4.3/Voltage-gated potassium channel subunit Kv4.3 in Human [ChEMBL: CHEMBL1964] [GtoPdb: 554] [UniProtKB: Q9UK17]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
Kv11.1/HERG in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809]
ChEMBL Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) cells stable expressing hERG measured using IonWorks Barracuda automated patch clamp platform F 4 pIC50 100000 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
ChEMBL Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using IonWorks Quattro automated patch clamp platform F 4.2 pIC50 63095.73 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
Human immunodeficiency virus type 1 protease in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL243] [UniProtKB: Q72874]
ChEMBL Inhibition of HIV1 protease V32I mutant by competitive binding B 6.52 pKi 300 nM Ki J Med Chem (2008) 51: 6599-6603 [PMID:18808097]
ChEMBL Inhibition of HIV1 protease V32I mutant by uncompetitive binding B 6.74 pKi 180 nM Ki J Med Chem (2008) 51: 6599-6603 [PMID:18808097]
ChEMBL Inhibition of HIV1 protease V32I mutant by enzyme inhibition B 7.27 pKi 54 nM Ki J Med Chem (2008) 51: 6599-6603 [PMID:18808097]
ChEMBL Binding affinity to HIV1 protease D30N B 8.18 pKi 6.6 nM Ki J Med Chem (2006) 49: 1379-1387 [PMID:16480273]
ChEMBL Inhibitory activity against HIV-1 protease B 8.68 pKi 2.1 nM Ki Bioorg Med Chem Lett (1998) 8: 687-690 [PMID:9871583]
ChEMBL Binding affinity to HIV1 protease I50V B 8.7 pKi 2 nM Ki J Med Chem (2006) 49: 1379-1387 [PMID:16480273]
ChEMBL Inhibition of HIV1 protease D30N mutant B 8.72 pKi 1.9 nM Ki J Med Chem (2007) 50: 4509-4515 [PMID:17696515]
ChEMBL Inhibition of HIV1 protease I50V mutant B 8.89 pKi 1.3 nM Ki J Med Chem (2007) 50: 4509-4515 [PMID:17696515]
ChEMBL Binding affinity to HIV1 protease I84V B 8.96 pKi 1.1 nM Ki J Med Chem (2006) 49: 1379-1387 [PMID:16480273]
ChEMBL Binding affinity to HIV1 protease V82A B 9.1 pKi 0.8 nM Ki J Med Chem (2006) 49: 1379-1387 [PMID:16480273]
ChEMBL Inhibition of HIV1 protease I84V mutant B 9.25 pKi 0.56 nM Ki J Med Chem (2007) 50: 4509-4515 [PMID:17696515]
ChEMBL Inhibition of HIV1 protease V82A mutant B 9.27 pKi 0.54 nM Ki J Med Chem (2007) 50: 4509-4515 [PMID:17696515]
ChEMBL Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay B 9.47 pKi 0.34 nM Ki ACS Med Chem Lett (2020) 11: 1196-1204 [PMID:32551001]
ChEMBL Inhibition of HIV1 recombinant protease V32I/I47A mutant expressed in Escherichia coli by spectrophotometric assay B 9.51 pKi 0.31 nM Ki J Med Chem (2008) 51: 4839-4843 [PMID:18598016]
ChEMBL Binding affinity to HIV1 protease B 9.66 pKi 0.22 nM Ki J Med Chem (2006) 49: 1379-1387 [PMID:16480273]
ChEMBL Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay B 9.74 pKi 0.18 nM Ki Eur J Med Chem (2021) 220: 113450-113450 [PMID:33906049]
ChEMBL Inhibition of HIV1 recombinant protease M46I/A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay B 10.49 pKi 0.03 nM Ki J Med Chem (2008) 51: 4839-4843 [PMID:18598016]
ChEMBL Binding affinity to HIV1 protease L90M B 10.52 pKi 0.03 nM Ki J Med Chem (2006) 49: 1379-1387 [PMID:16480273]
ChEMBL Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay B 10.57 pKi 0.03 nM Ki J Med Chem (2012) 55: 6328-6341 [PMID:22708897]
ChEMBL Inhibition of HIV1 recombinant protease L10I/L24I/L33F/M46L/154V/L63P/A71V/V82A/I84V mutant expressed in Escherichia coli by spectrophotometric assay B 10.7 pKi 0.02 nM Ki J Med Chem (2008) 51: 4839-4843 [PMID:18598016]
ChEMBL Inhibition of HIV1 recombinant protease L10I/I15V/E35D/N37S/R41K/I62V/L63P/A71V/G73S/L90M mutant expressed in Escherichia coli by spectrophotometric assay B 10.82 pKi 0.01 nM Ki J Med Chem (2008) 51: 4839-4843 [PMID:18598016]
ChEMBL Inhibitory activity against human immunodeficiency virus 1 protease B 10.82 pKi 0.01 nM Ki J Med Chem (2005) 48: 3576-3585 [PMID:15887965]
ChEMBL Inhibition of HIV1 protease B 10.85 pKi 0.01 nM Ki J Med Chem (2006) 49: 5252-5261 [PMID:16913714]
ChEMBL Inhibition of HIV1 recombinant protease D30N/N88D mutant expressed in Escherichia coli by spectrophotometric assay B 10.96 pKi 0.01 nM Ki J Med Chem (2008) 51: 4839-4843 [PMID:18598016]
ChEMBL Inhibition of HIV1 protease by FRET assay B 6.43 pIC50 370 nM IC50 Bioorg Med Chem Lett (2020) 30: 127019-127019 [PMID:32057582]
ChEMBL Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay B 8.53 pIC50 2.92 nM IC50 Bioorg Med Chem (2020) 28: 115623-115623 [PMID:32690263]
ChEMBL Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay B 8.76 pIC50 1.72 nM IC50 Eur J Med Chem (2020) 186: 111900-111900 [PMID:31771827]
ChEMBL Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay B 8.82 pIC50 1.52 nM IC50 Eur J Med Chem (2021) 220: 113498-113498 [PMID:33933756]
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 pIC50 >100000 nM IC50 Antimicrob Agents Chemother (2007) 51: 3498-3504 [PMID:17664327]
ChEMBL Inhibition of P-gp in human 12D7-MDR cells using NBD-Aba as substrate after 30 mins by flow cytometric analysis B 4.22 pIC50 60000 nM IC50 J Med Chem (2020) 63: 2131-2138 [PMID:31505928]
ChEMBL Inhibition of P-gp in human 12D7-MDR cells using calcein-AM as substrate after 30 mins by flow cytometric analysis B 4.48 pIC50 33200 nM IC50 J Med Chem (2020) 63: 2131-2138 [PMID:31505928]
ChEMBL Inhibition of P-gp in human CMEC/D3 cells using NBD-Aba as substrate after 30 mins by flow cytometric analysis B 4.81 pIC50 15400 nM IC50 J Med Chem (2020) 63: 2131-2138 [PMID:31505928]
ChEMBL Inhibition of P-gp in human CMEC/D3 cells using calcein-AM as substrate after 30 mins by flow cytometric analysis B 5.18 pIC50 6600 nM IC50 J Med Chem (2020) 63: 2131-2138 [PMID:31505928]
Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364]
ChEMBL DNDI: Malaria in Vitro, 72 hour F 4.33 pIC50 46930 nM IC50 Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning
ChEMBL Antimicrobial activity against chloroquine-resistant Plasmodium falciparum Dd2 after 48 hrs F 4.15 pEC50 70000 nM EC50 Antimicrob Agents Chemother (2010) 54: 1334-1337 [PMID:20028821]
Protease in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2366517] [UniProtKB: Q9YQ12]
ChEMBL Binding affinity to HIV1 protease B 10.8 pKd 0.02 nM Kd J Med Chem (2016) 59: 4171-4188 [PMID:26356253]
ChEMBL Inhibition of wild type HIV1 protease by competitive binding B 7.66 pKi 22 nM Ki J Med Chem (2008) 51: 6599-6603 [PMID:18808097]
ChEMBL Inhibition of wild type HIV1 protease by uncompetitive binding B 7.74 pKi 18 nM Ki J Med Chem (2008) 51: 6599-6603 [PMID:18808097]
ChEMBL Inhibition of wild type HIV1 protease by enzyme inhibition B 8.05 pKi 9 nM Ki J Med Chem (2008) 51: 6599-6603 [PMID:18808097]
ChEMBL Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay B 8.96 pKi 1.1 nM Ki J Med Chem (2010) 53: 607-615 [PMID:19961222]
ChEMBL Inhibition of HIV1 recombinant protease using Lys-Ala-Arg-Val-Nle-Nph-Glu-Ala-Nle-NH2 as substrate by spectrophotometric analysis B 9.3 pKi 0.5 nM Ki J Med Chem (2012) 55: 5784-5796 [PMID:22621689]
ChEMBL Inhibition of wild type HIV1 protease B 9.47 pKi 0.34 nM Ki J Med Chem (2007) 50: 4509-4515 [PMID:17696515]
ChEMBL Binding affinity to HIV1 protease I50V mutant B 9.48 pKi 0.33 nM Ki J Med Chem (2016) 59: 2849-2878 [PMID:26509831]
ChEMBL Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay B 10.12 pKi 0.07 nM Ki J Med Chem (2020) 63: 8296-8313 [PMID:32672965]
ChEMBL Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay B 10.12 pKi 0.07 nM Ki J Med Chem (2019) 62: 8062-8079 [PMID:31386368]
ChEMBL Binding affinity to HIV1 protease D30N mutant B 10.39 pKi 0.04 nM Ki J Med Chem (2016) 59: 2849-2878 [PMID:26509831]
ChEMBL Binding affinity to HIV1 protease N88D mutant B 10.39 pKi 0.04 nM Ki J Med Chem (2016) 59: 2849-2878 [PMID:26509831]
ChEMBL Binding affinity to HIV1 protease A71V mutant B 10.6 pKi 0.03 nM Ki J Med Chem (2016) 59: 2849-2878 [PMID:26509831]
ChEMBL Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay B 10.6 pKi 0.03 nM Ki J Med Chem (2019) 62: 8062-8079 [PMID:31386368]
ChEMBL Binding affinity to HIV1 protease G73S mutant B 10.6 pKi 0.03 nM Ki J Med Chem (2016) 59: 2849-2878 [PMID:26509831]
ChEMBL Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay B 10.6 pKi 0.03 nM Ki J Med Chem (2020) 63: 8296-8313 [PMID:32672965]
ChEMBL Binding affinity to HIV1 protease I84V mutant B 10.6 pKi 0.03 nM Ki J Med Chem (2016) 59: 2849-2878 [PMID:26509831]
ChEMBL Binding affinity to HIV1 protease L90M mutant B 10.6 pKi 0.03 nM Ki J Med Chem (2016) 59: 2849-2878 [PMID:26509831]
ChEMBL Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorescence assay B 10.8 pKi 0.02 nM Ki J Med Chem (2018) 61: 4561-4577 [PMID:29763303]
ChEMBL Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay B 10.8 pKi 0.02 nM Ki J Med Chem (2018) 61: 9722-9737 [PMID:30354121]
ChEMBL Inhibition of HIV1 protease B 10.8 pKi 0.02 nM Ki Bioorg Med Chem (2007) 15: 7576-7580 [PMID:17900913]
ChEMBL Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay B 10.8 pKi 0.02 nM Ki Bioorg Med Chem Lett (2019) 29: 2565-2570 [PMID:31416666]
ChEMBL Inhibition of HIV-1 protease B 10.8 pKi 0.02 nM Ki J Med Chem (2020) 63: 4867-4879 [PMID:32348139]
ChEMBL Inhibition of HIV1 protease B 10.8 pKi 0.02 nM Ki J Med Chem (2009) 52: 7689-7705 [PMID:19746963]
ChEMBL Inhibition of HIV1 protease B 10.8 pKi 0.02 nM Ki Bioorg Med Chem Lett (2010) 20: 1241-1246 [PMID:20034787]
ChEMBL Inhibition of HIV1 protease B 10.8 pKi 0.02 nM Ki J Med Chem (2012) 55: 3387-3397 [PMID:22401672]
ChEMBL Inhibition of HIV1 protease B 10.8 pKi 0.02 nM Ki J Med Chem (2008) 51: 6021-6033 [PMID:18783203]
ChEMBL Inhibition of HIV1 protease B 10.8 pKi 0.02 nM Ki J Med Chem (2012) 55: 5784-5796 [PMID:22621689]
ChEMBL Inhibition of HIV1 protease B 10.8 pKi 0.02 nM Ki J Med Chem (2015) 58: 6994-7006 [PMID:26306007]
ChEMBL Inhibition of HIV-1 protease by fluorometric assay B 10.8 pKi 0.02 nM Ki Bioorg Med Chem Lett (2015) 25: 4903-4909 [PMID:26096678]
ChEMBL Inhibition of HIV1 protease dimerization in MT2 cells B 10.8 pKi 0.02 nM Ki J Biol Chem (2007) 282: 28709-28720 [PMID:17635930]
ChEMBL Inhibition of HIV1 protease B 10.85 pKi 0.01 nM Ki J Med Chem (2009) 52: 2163-2176 [PMID:19323561]
ChEMBL Inhibition of HIV1 protease using RE(Edans)SGIFLETSK(Dabcyl)R as substrate by fluorescence method B 11 pKi 0.01 nM Ki J Med Chem (2019) 62: 9375-9414 [PMID:31050421]
ChEMBL Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay B 8.4 pIC50 4.01 nM IC50 Bioorg Med Chem Lett (2019) 29: 1541-1545 [PMID:31014912]
ChEMBL Inhibition of Human immunodeficiency virus 1 3B protease B 8.42 pIC50 3.8 nM IC50 ACS Med Chem Lett (2011) 2: 461-465 [PMID:24900331]
ChEMBL Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay B 8.95 pIC50 1.12 nM IC50 Eur J Med Chem (2020) 185: 111866-111866 [PMID:31734023]
ChEMBL Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay B 9.34 pIC50 0.46 nM IC50 Bioorg Med Chem Lett (2019) 29: 357-361 [PMID:30580917]
ChEMBL Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method B 10.21 pIC50 0.06 nM IC50 Bioorg Med Chem Lett (2015) 25: 1880-1883 [PMID:25838144]
ChEMBL Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method B 10.22 pIC50 0.06 nM IC50 Eur J Med Chem (2017) 137: 30-44 [PMID:28554091]
ChEMBL Inhibition of HIV1 protease expressed in Escherichia coli using Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by mass spectrometric method B 10.89 pIC50 0.01 nM IC50 ACS Med Chem Lett (2017) 8: 1292-1297 [PMID:29259750]
ChEMBL Inhibition of DRV-resistant protease V32I/L33F/I54M/I84V mutant in HIV1 transfected in 293T cells after 48 hrs by lentiviral vector-based luciferase reporter gene assay B 6.95 pEC50 112.08 nM EC50 J Med Chem (2018) 61: 5138-5153 [PMID:29852069]
ChEMBL Inhibition of DRV-resistant protease V32I/L33F/I54M/V82I mutant in HIV1 transfected in 293T cells after 48 hrs by lentiviral vector-based luciferase reporter gene assay B 7.9 pEC50 12.66 nM EC50 J Med Chem (2018) 61: 5138-5153 [PMID:29852069]
Nav1.5/Sodium channel protein type V alpha subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1980] [GtoPdb: 582] [UniProtKB: Q14524]
ChEMBL Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform F 4 pIC50 100000 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
ChEMBL Inhibition of fast sodium current (INa) in Chinese Hamster Ovary (CHO) K1 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform F 4.4 pIC50 39810.72 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
Kv7.1/Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL2221347] [GtoPdb: 560] [UniProtKB: P15382, P51787]
ChEMBL Inhibition of slow delayed inward rectifying potassium current (Iks) in Chinese Hamster Ovary (CHO) cells transfected with KCNQ1 / Kv1.7 / KvLQT1 and KCNE1/minK measured using IonWorks automated patch clamp platform F 4.3 pIC50 50118.72 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
Kv4.3/Voltage-gated potassium channel subunit Kv4.3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1964] [GtoPdb: 554] [UniProtKB: Q9UK17]
ChEMBL Inhibition of transient outward potassium current (Ito) current in Chinese Hamster Ovary (CHO) K1 cells expressing human Kv4.3 measured using IonWorks Quattro automated patch clamp platform F 4 pIC50 100000 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]

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]