cycloguanil [Ligand Id: 10027] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL747 (Cycloguanil, Malarone) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase in Escherichia coli (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1809] [UniProtKB: P0ABQ4] | ||||||||
| ChEMBL | Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter dye by differential scanning fluorimetry | B | 4.93 | pKd | 11770 | nM | Kd | Eur J Med Chem (2015) 103: 600-614 [PMID:26414808] |
| ChEMBL | Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis | B | 5.99 | pKi | 1020 | nM | Ki | Eur J Med Chem (2015) 103: 600-614 [PMID:26414808] |
| ChEMBL | Inhibition of Escherichia coli DHFR assessed as NADP formation | B | 4.68 | pIC50 | 20910 | nM | IC50 | Eur J Med Chem (2015) 103: 600-614 [PMID:26414808] |
| Dihydrofolate reductase in Lactobacillus casei (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2902] [UniProtKB: P00381] | ||||||||
| ChEMBL | Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) | B | 4.76 | pKi | 17378.01 | nM | Ki | J Med Chem (1984) 27: 129-143 [PMID:6420569] |
| Dihydrofolate reductase in Pneumocystis carinii (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1926] [UniProtKB: P16184] | ||||||||
| ChEMBL | Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii. | B | 6.96 | pKi | 109.65 | nM | Ki | J Med Chem (1995) 38: 967-972 [PMID:7699713] |
| ChEMBL | Binding affinity was reported with purified recombinant Pneumocystis carinii Dihydrofolate reductase | B | 7.63 | pKi | 23.3 | nM | Ki | J Med Chem (1995) 38: 4739-4759 [PMID:7490723] |
| ChEMBL | Inhibitory activity against dihydrofolate reductase in Pneumocystis carinii at 37 centigrade. | B | 6.35 | pIC50 | 450 | nM | IC50 | J Med Chem (1995) 38: 4739-4759 [PMID:7490723] |
| Dihydrofolate reductase in Plasmodium falciparum K1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1939] [UniProtKB: P13922] | ||||||||
| ChEMBL | Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations | B | 5.67 | pKi | 2130 | nM | Ki | J Med Chem (2003) 46: 2834-2845 [PMID:12825927] |
| ChEMBL | Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum. | B | 5.88 | pKi | 1314 | nM | Ki | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| ChEMBL | Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum | B | 5.88 | pKi | 1314 | nM | Ki | J Med Chem (2000) 43: 2738-2744 [PMID:10893311] |
| ChEMBL | Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with triple (C59R + S108N + I164L) mutations | B | 5.94 | pKi | 1140 | nM | Ki | J Med Chem (2003) 46: 2834-2845 [PMID:12825927] |
| ChEMBL | Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations | B | 6.14 | pKi | 730 | nM | Ki | J Med Chem (2003) 46: 2834-2845 [PMID:12825927] |
| ChEMBL | Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation | B | 6.24 | pKi | 570 | nM | Ki | J Med Chem (2003) 46: 2834-2845 [PMID:12825927] |
| ChEMBL | Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum | B | 6.38 | pKi | 420 | nM | Ki | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| ChEMBL | Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum | B | 6.55 | pKi | 285 | nM | Ki | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| ChEMBL | Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS. | B | 7.09 | pKi | 82.1 | nM | Ki | J Med Chem (1998) 41: 1367-1370 [PMID:9554869] |
| ChEMBL | Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum | B | 7.5 | pKi | 31.4 | nM | Ki | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| ChEMBL | Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS. | B | 8.59 | pKi | 2.6 | nM | Ki | J Med Chem (1998) 41: 1367-1370 [PMID:9554869] |
| ChEMBL | Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase) | B | 8.59 | pKi | 2.6 | nM | Ki | J Med Chem (2003) 46: 2834-2845 [PMID:12825927] |
| ChEMBL | Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single S108T mutation | B | 8.8 | pKi | 1.6 | nM | Ki | J Med Chem (2003) 46: 2834-2845 [PMID:12825927] |
| ChEMBL | Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum. | B | 8.82 | pKi | 1.5 | nM | Ki | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| ChEMBL | Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum | B | 8.82 | pKi | 1.5 | nM | Ki | J Med Chem (2000) 43: 2738-2744 [PMID:10893311] |
| ChEMBL | Inhibition constant against Plasmodium falciparum dihydrofolate reductase | B | 8.96 | pKi | 1.1 | nM | Ki | J Med Chem (2004) 47: 4258-4267 [PMID:15293997] |
| ChEMBL | In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase CN51I/C59R/S108N/I164L (V1/S) mutant | F | 4 | pIC50 | >100000 | nM | IC50 | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| ChEMBL | In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R+S108N/I164L (Csl-2) mutant | F | 4.42 | pIC50 | 37900 | nM | IC50 | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| ChEMBL | In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase N51I/C59R/S108N (W2) | F | 5.24 | pIC50 | 5800 | nM | IC50 | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| ChEMBL | In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase A16V/S108T (T9/94RC17) mutant | F | 5.43 | pIC50 | 3700 | nM | IC50 | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| ChEMBL | In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant | F | 5.62 | pIC50 | 2400 | nM | IC50 | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| ChEMBL | In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2) | F | 7.4 | pIC50 | 40 | nM | IC50 | J Med Chem (2004) 47: 673-680 [PMID:14736247] |
| Dihydrofolate reductase in Chicken (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2575] [UniProtKB: P00378] | ||||||||
| ChEMBL | Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR) | B | 6.95 | pKi | 112.2 | nM | Ki | J Med Chem (1984) 27: 129-143 [PMID:6420569] |
| dihydrofolate reductase/Dihydrofolate reductase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL202] [GtoPdb: 2603] [UniProtKB: P00374] | ||||||||
| ChEMBL | Inhibition of human DHFR | B | 4.37 | pKi | 43000 | nM | Ki | Eur J Med Chem (2017) 135: 467-478 [PMID:28477572] |
| ChEMBL | Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric analysis | B | 6.39 | pKi | 410 | nM | Ki | Eur J Med Chem (2017) 135: 467-478 [PMID:28477572] |
| ChEMBL | Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay | B | 7.25 | pKi | 55.6 | nM | Ki | Antimicrob Agents Chemother (2010) 54: 2603-2610 [PMID:20350951] |
| dihydrofolate reductase/Dihydrofolate reductase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2363] [GtoPdb: 2603] [UniProtKB: Q920D2] | ||||||||
| ChEMBL | Inhibitory activity against dihydrofolate reductase in rat liver. | B | 6.96 | pIC50 | 110 | nM | IC50 | J Med Chem (1995) 38: 4739-4759 [PMID:7490723] |
| Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
| ChEMBL | Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59R/S108N/I164L mutant infected in human erythrocytes assessed as reduction in [3H]-hypoxanthine incorporation pretreated for 20 hrs followed by [3H]-hypoxanthine addition measured after 20 hrs by radioactivity method | F | 4 | pIC50 | >100000 | nM | IC50 | Eur J Med Chem (2020) 195: 112263-112263 [PMID:32294614] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S108N/I164L mutant infected in human erythrocytes assessed as reduction in [3H]-hypoxanthine incorporation pretreated for 20 hrs followed by [3H]-hypoxanthine addition measured after 20 hrs by radioactivity method | F | 4.42 | pIC50 | 37900 | nM | IC50 | Eur J Med Chem (2020) 195: 112263-112263 [PMID:32294614] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/S108N mutant infected in human erythrocytes assessed as reduction in [3H]-hypoxanthine incorporation pretreated for 20 hrs followed by [3H]-hypoxanthine addition measured after 20 hrs by radioactivity method | F | 5.22 | pIC50 | 6080 | nM | IC50 | Eur J Med Chem (2020) 195: 112263-112263 [PMID:32294614] |
| ChEMBL | Antimalarial activity against chloroquine and cycloguanil-resistant Plasmodium falciparum FCR-3/Gambia ring stage infected in human red blood cells assessed as inhibition of [3H]-hypoxanthine incorporation incubated 24 hrs before addition of [3H]-hypoxanthine measured after 24 hrs | F | 5.3 | pIC50 | 4995 | nM | IC50 | Eur J Med Chem (2011) 46: 2022-2030 [PMID:21420762] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A16V/S108T mutant infected in human erythrocytes assessed as reduction in [3H]-hypoxanthine incorporation pretreated for 20 hrs followed by [3H]-hypoxanthine addition measured after 20 hrs by radioactivity method | F | 5.43 | pIC50 | 3700 | nM | IC50 | Eur J Med Chem (2020) 195: 112263-112263 [PMID:32294614] |
| ChEMBL | Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 infected in human RBC incubated for 18 to 20 hrs by microdilution radioisotope method | F | 5.49 | pIC50 | 3200 | nM | IC50 | J Nat Prod (2016) 79: 978-983 [PMID:26928423] |
| ChEMBL | Antimicrobial activity against Plasmodium falciparum | F | 5.52 | pIC50 | 3000 | nM | IC50 | Bioorg Med Chem (2010) 18: 2225-2231 [PMID:20185316] |
| ChEMBL | Inhibition of Plasmodium falciparum T9/94 mutant | F | 5.61 | pIC50 | 2430 | nM | IC50 | J Med Chem (2000) 43: 2738-2744 [PMID:10893311] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S108T mutant infected in human erythrocytes assessed as reduction in [3H]-hypoxanthine incorporation pretreated for 20 hrs followed by [3H]-hypoxanthine addition measured after 20 hrs by radioactivity method | F | 5.62 | pIC50 | 2400 | nM | IC50 | Eur J Med Chem (2020) 195: 112263-112263 [PMID:32294614] |
| ChEMBL | Inhibitory activity against Plasmodium falciparum Dd2 in erythrocytes | F | 5.66 | pIC50 | 2200 | nM | IC50 | Bioorg Med Chem Lett (2001) 11: 423-424 [PMID:11212126] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum Dd2 in erythrocytes | F | 5.66 | pIC50 | 2200 | nM | IC50 | Bioorg Med Chem Lett (2002) 12: 543-545 [PMID:11844668] |
| ChEMBL | Inhibitory concentration against multidrug-resistant Plasmodium falciparum Dd2. | F | 5.66 | pIC50 | 2200 | nM | IC50 | Bioorg Med Chem Lett (2002) 12: 2681-2683 [PMID:12217353] |
| ChEMBL | Inhibitory activity against Plasmodium falciparum Dd2 in erythrocytes by semiautomated micro dilution | F | 5.66 | pIC50 | 2200 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 361-363 [PMID:12565929] |
| ChEMBL | Anti-malarial activity against Plasmodium falciparum Dd2 | F | 5.66 | pIC50 | 2200 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 1539-1541 [PMID:12699750] |
| ChEMBL | Inhibition against Plasmodium falciparum Dd2 in erythrocytes in semiautomated micro dilution assay | F | 5.66 | pIC50 | 2200 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 2159-2161 [PMID:12798326] |
| ChEMBL | Antiplasmodial activity against chloroquine/cycloguanil/pyrimethamine-resistant blood stage Plasmodium falciparum K1 by SYBR green 1 staining based fluorescence assay | F | 6.27 | pIC50 | 540 | nM | IC50 | J Nat Prod (2018) 81: 188-202 [PMID:29297684] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum D6 harboring Plasmodium vivax DHFR F57L, S58R, T61M, S117T mutant infected in RBCs assessed as inhibition of [3H]hypoxanthine incorporation after 72 hrs | F | 6.49 | pIC50 | 320 | nM | IC50 | Antimicrob Agents Chemother (2010) 54: 3927-3932 [PMID:20566761] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum harboring K1 allele group of msp1, 3D7 allele group of msp2 gene and 94 bp of 7A11, 196bp of C4M79 and 336bp of C4M69 locus measured on day 23 by [3H]hypoxanthine incorporation assay | F | 6.6 | pIC50 | 250 | nM | IC50 | Antimicrob Agents Chemother (2008) 52: 2283-2284 [PMID:18411319] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum TM91c235 harboring DHFR F57L, S58R, T61M, S117T mutant infected in RBCs assessed as inhibition of [3H]hypoxanthine incorporation after 72 hrs | F | 6.93 | pIC50 | 116.4 | nM | IC50 | Antimicrob Agents Chemother (2010) 54: 3927-3932 [PMID:20566761] |
| ChEMBL | Antiplasmodial activity against chloroquine/antifolate-sensitive Plasmodium falciparum TM4 infected in human RBC incubated for 18 to 20 hrs by microdilution radioisotope method | F | 7.4 | pIC50 | 40 | nM | IC50 | J Nat Prod (2016) 79: 978-983 [PMID:26928423] |
| ChEMBL | Growth inhibition (IC50) against Plasmodium falciparum wild-type TM4/8.2 | F | 7.4 | pIC50 | 40 | nM | IC50 | J Med Chem (2000) 43: 2738-2744 [PMID:10893311] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human erythrocytes assessed as reduction in [3H]-hypoxanthine incorporation pretreated for 20 hrs followed by [3H]-hypoxanthine addition measured after 20 hrs by radioactivity method | F | 7.43 | pIC50 | 37 | nM | IC50 | Eur J Med Chem (2020) 195: 112263-112263 [PMID:32294614] |
| ChEMBL | Antiplasmodial activity against drug-sensitive blood stage Plasmodium falciparum 3D7 by SYBR green 1 staining based fluorescence assay | F | 8 | pIC50 | 10 | nM | IC50 | J Nat Prod (2018) 81: 188-202 [PMID:29297684] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum 3D7 in erythrocytes | F | 8.12 | pIC50 | 7.5 | nM | IC50 | Bioorg Med Chem Lett (2002) 12: 543-545 [PMID:11844668] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum D6 harboring Plasmodium vivax DHFR F57L and S117N mutant infected in RBCs assessed as inhibition of [3H]hypoxanthine incorporation after 72 hrs | F | 8.56 | pIC50 | 2.77 | nM | IC50 | Antimicrob Agents Chemother (2010) 54: 3927-3932 [PMID:20566761] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum D6 harboring Plasmodium vivax DHFR S58R and S117N mutant infected in RBCs assessed as inhibition of [3H]hypoxanthine incorporation after 72 hrs | F | 8.77 | pIC50 | 1.7 | nM | IC50 | Antimicrob Agents Chemother (2010) 54: 3927-3932 [PMID:20566761] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum D6 harboring Plasmodium vivax DHFR S117N mutant infected in RBCs assessed as inhibition of [3H]hypoxanthine incorporation after 72 hrs | F | 9.09 | pIC50 | 0.81 | nM | IC50 | Antimicrob Agents Chemother (2010) 54: 3927-3932 [PMID:20566761] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum D6 harboring Plasmodium vivax DHFR S58R, T61M and S117N mutant infected in RBCs assessed as inhibition of [3H]hypoxanthine incorporation after 72 hrs | F | 9.23 | pIC50 | 0.59 | nM | IC50 | Antimicrob Agents Chemother (2010) 54: 3927-3932 [PMID:20566761] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum D6 harboring Plasmodium vivax wild type DHFR infected in RBCs assessed as inhibition of [3H]hypoxanthine incorporation after 72 hrs | F | 9.37 | pIC50 | 0.43 | nM | IC50 | Antimicrob Agents Chemother (2010) 54: 3927-3932 [PMID:20566761] |
| ChEMBL | Antimalarial activity against Plasmodium falciparum D6 infected in RBCs assessed as inhibition of [3H]hypoxanthine incorporation after 72 hrs | F | 9.93 | pIC50 | 0.12 | nM | IC50 | Antimicrob Agents Chemother (2010) 54: 3927-3932 [PMID:20566761] |
| ChEMBL | Antiplasmodial activity against chloroquine and antifolate-sensitive Plasmodium falciparum TM4 after 24 hrs by [3H]-hypoxanthine incorporation assay | F | 7.42 | pEC50 | 38 | nM | EC50 | Bioorg Med Chem Lett (2013) 23: 2829-2843 [PMID:23587422] |
| TAAR5/Trace amine-associated receptor 5 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3784908] [GtoPdb: 170] [UniProtKB: Q5QD14] | ||||||||
| ChEMBL | Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay | F | 5 | pEC50 | >10000 | nM | EC50 | Eur J Med Chem (2017) 127: 781-792 [PMID:27823885] |
| Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase in Plasmodium falciparum TM90C2A [GtoPdb: 2981] | ||||||||
| GtoPdb | Parasite growth inhibition assay | - | 5.37 | pIC50 | 4261.7 | nM | IC50 | PLoS Med (2012) 9: e1001169 [PMID:22363211] |
| Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase in Plasmodium falciparum K1 [GtoPdb: 2981] | ||||||||
| GtoPdb | Parasite growth inhibition assay | - | 6.35 | pIC50 | 445 | nM | IC50 | PLoS Med (2012) 9: e1001169 [PMID:22363211] |
| Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase in Plasmodium falciparum NF54 [GtoPdb: 2981] | ||||||||
| GtoPdb | Parasite growth inhibition assay | - | 8.35 | pIC50 | 4.5 | nM | IC50 | PLoS Med (2012) 9: e1001169 [PMID:22363211] |
| Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase in Plasmodium falciparum 7G8 [GtoPdb: 2981] | ||||||||
| GtoPdb | Parasite growth inhibition assay | - | 6.44 | pIC50 | 365.7 | nM | IC50 | PLoS Med (2012) 9: e1001169 [PMID:22363211] |
| Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase in Plasmodium falciparum D6 [GtoPdb: 2981] | ||||||||
| GtoPdb | Parasite growth inhibition assay | - | 8.77 | pIC50 | 1.7 | nM | IC50 | PLoS Med (2012) 9: e1001169 [PMID:22363211] |
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]
