Compile Data Set for Download or QSAR

Found 91 hits with Last Name = 'friemann' and Initial = 'r'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM50281169 (CHEMBL4173846 | US20240034730, Compound 1) Show SMILES Oc1nn2ccccc2c1C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F Show InChI InChI=1S/C20H11F4N3O2/c21-14-12(10-6-2-1-3-7-10)15(22)17(24)18(16(14)23)25-19(28)13-11-8-4-5-9-27(11)26-20(13)29/h1-9H,(H,25,28)(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM15339 (6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...) Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM15339 (6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...) Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM50281170 (CHEMBL4165923 | US20240034730, Compound 2) Show SMILES Cc1cccc2c(C(=O)Nc3c(F)c(F)c(-c4ccccc4)c(F)c3F)c(O)nn12 Show InChI InChI=1S/C21H13F4N3O2/c1-10-6-5-9-12-14(21(30)27-28(10)12)20(29)26-19-17(24)15(22)13(16(23)18(19)25)11-7-3-2-4-8-11/h2-9H,1H3,(H,26,29)(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50235594 (CHEMBL4105330) Show SMILES Oc1nsnc1C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F Show InChI InChI=1S/C15H7F4N3O2S/c16-8-7(6-4-2-1-3-5-6)9(17)11(19)12(10(8)18)20-14(23)13-15(24)22-25-21-13/h1-5H,(H,20,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50235596 (CHEMBL4098306) Show SMILES Cn1nnc(O)c1C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F Show InChI InChI=1S/C16H10F4N4O2/c1-24-14(16(26)22-23-24)15(25)21-13-11(19)9(17)8(10(18)12(13)20)7-5-3-2-4-6-7/h2-6,26H,1H3,(H,21,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM50281171 (CHEMBL4177202 | US20240034730, Compound 3) Show SMILES Cc1ccn2nc(O)c(C(=O)Nc3c(F)c(F)c(-c4ccccc4)c(F)c3F)c2c1 Show InChI InChI=1S/C21H13F4N3O2/c1-10-7-8-28-12(9-10)14(21(30)27-28)20(29)26-19-17(24)15(22)13(16(23)18(19)25)11-5-3-2-4-6-11/h2-9H,1H3,(H,26,29)(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50235589 (CHEMBL4090575) Show SMILES Oc1nnn(CC2CC2)c1C(=O)Nc1c(F)c(F)c(c(F)c1F)-c1ccccc1 Show InChI InChI=1S/C19H14F4N4O2/c20-12-11(10-4-2-1-3-5-10)13(21)15(23)16(14(12)22)24-18(28)17-19(29)25-26-27(17)8-9-6-7-9/h1-5,9,29H,6-8H2,(H,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50235597 (CHEMBL4088968) Show SMILES Cc1c(C(=O)Nc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c(O)nn1C Show InChI InChI=1S/C18H13F4N3O2/c1-8-10(18(27)24-25(8)2)17(26)23-16-14(21)12(19)11(13(20)15(16)22)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,23,26)(H,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM50281172 (CHEMBL4165815 | US20240034730, Compound 18) Show SMILES Cc1cc(Oc2ccccc2)c(C)cc1NC(=O)c1c(O)nn2ccccc12 Show InChI InChI=1S/C22H19N3O3/c1-14-13-19(28-16-8-4-3-5-9-16)15(2)12-17(14)23-21(26)20-18-10-6-7-11-25(18)24-22(20)27/h3-13H,1-2H3,(H,23,26)(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50235595 (CHEMBL4081077) Show SMILES Oc1nsnc1C(=O)Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F Show InChI InChI=1S/C16H6F7N3O3S/c17-8-7(5-2-1-3-6(4-5)29-16(21,22)23)9(18)11(20)12(10(8)19)24-14(27)13-15(28)26-30-25-13/h1-4H,(H,24,27)(H,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM50235593 (CHEMBL4062046) Show SMILES Cn1nc(O)c(n1)C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F Show InChI InChI=1S/C16H10F4N4O2/c1-24-22-14(16(26)23-24)15(25)21-13-11(19)9(17)8(10(18)12(13)20)7-5-3-2-4-6-7/h2-6H,1H3,(H,21,25)(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50235593 (CHEMBL4062046) Show SMILES Cn1nc(O)c(n1)C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F Show InChI InChI=1S/C16H10F4N4O2/c1-24-22-14(16(26)23-24)15(25)21-13-11(19)9(17)8(10(18)12(13)20)7-5-3-2-4-6-7/h2-6H,1H3,(H,21,25)(H,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Plasmodium falciparum (isolate 3D7))	BDBM24400 (5-methyl-N-(naphthalen-2-yl)-[1,2,4]triazolo[1,5-a...) Show SMILES Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1 Show InChI InChI=1S/C16H13N5/c1-11-8-15(21-16(19-11)17-10-18-21)20-14-7-6-12-4-2-3-5-13(12)9-14/h2-10,20H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as ...				Eur J Med Chem 163: 266-280 (2019) Article DOI: 10.1016/j.ejmech.2018.11.044 BindingDB Entry DOI: 10.7270/Q2VT1WCQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA				ACS Med Chem Lett 10: 437-443 (2019) Article DOI: 10.1021/acsmedchemlett.8b00484 BindingDB Entry DOI: 10.7270/Q2HT2SPS
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50235590 (CHEMBL4071260) Show SMILES Oc1nn(CC2CC2)nc1C(=O)Nc1c(F)c(F)c(c(F)c1F)-c1ccccc1 Show InChI InChI=1S/C19H14F4N4O2/c20-12-11(10-4-2-1-3-5-10)13(21)15(23)16(14(12)22)24-18(28)17-19(29)26-27(25-17)8-9-6-7-9/h1-5,9H,6-8H2,(H,24,28)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	108	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50462392 (CHEMBL4248154) Show SMILES Oc1nnn(Cc2ccc(OC(F)(F)F)cc2)c1C(=O)Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C18H12F6N4O3/c19-17(20,21)11-2-1-3-12(8-11)25-15(29)14-16(30)26-27-28(14)9-10-4-6-13(7-5-10)31-18(22,23)24/h1-8,30H,9H2,(H,25,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50462395 (CHEMBL4238437) Show SMILES Oc1noc2cccc(Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c12 Show InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)22-10-2-1-3-11-12(10)13(24)23-25-11/h1-6,22H,(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50363559 (CHEMBL1946659) Show SMILES Fc1c(F)c(-c2ccccc2)c(F)c(F)c1NC(=O)c1no[nH]c1=O Show InChI InChI=1S/C15H7F4N3O3/c16-8-7(6-4-2-1-3-5-6)9(17)11(19)12(10(8)18)20-14(23)13-15(24)22-25-21-13/h1-5H,(H,20,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	289	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50509974 (CHEMBL4434843) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(Cc3nonc3O)c2c1 Show InChI InChI=1S/C20H16ClN3O4/c1-11-15(10-17-19(25)23-28-22-17)16-9-14(27-2)7-8-18(16)24(11)20(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,23,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human AKR1C3 His5Gln mutant expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as r...				ACS Med Chem Lett 10: 437-443 (2019) Article DOI: 10.1021/acsmedchemlett.8b00484 BindingDB Entry DOI: 10.7270/Q2HT2SPS
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50462394 (CHEMBL4249650) Show SMILES Oc1noc2cccc(Nc3cccc(c3)S(F)(F)(F)(F)F)c12 Show InChI InChI=1S/C13H9F5N2O2S/c14-23(15,16,17,18)9-4-1-3-8(7-9)19-10-5-2-6-11-12(10)13(21)20-22-11/h1-7,19H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50277998 (CHEMBL4174786) Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) Show SMILES C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	388	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM50018011 (Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE) Show SMILES C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	388	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50462391 (CHEMBL4238142) Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1OC Show InChI InChI=1S/C19H17F3N4O4/c1-29-14-7-6-11(8-15(14)30-2)10-26-16(18(28)24-25-26)17(27)23-13-5-3-4-12(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM17636 (2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...) Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM50281168 (CHEMBL4167855 | US20240034730, Compound 27) Show SMILES Cc1cc(NC(=O)c2c(O)nn3ccccc23)ccc1Oc1ccccc1 Show InChI InChI=1S/C21H17N3O3/c1-14-13-15(10-11-18(14)27-16-7-3-2-4-8-16)22-20(25)19-17-9-5-6-12-24(17)23-21(19)26/h2-13H,1H3,(H,22,25)(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM17636 (2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...) Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50462397 (CHEMBL4245231) Show SMILES Oc1noc2cccc(Nc3cccc(c3)C(F)(F)F)c12 Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-3-1-4-9(7-8)18-10-5-2-6-11-12(10)13(20)19-21-11/h1-7,18H,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50363564 (CHEMBL1946851) Show SMILES Fc1c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c(F)c1NC(=O)c1no[nH]c1=O Show InChI InChI=1S/C16H6F7N3O4/c17-8-7(5-2-1-3-6(4-5)29-16(21,22)23)9(18)11(20)12(10(8)19)24-14(27)13-15(28)26-30-25-13/h1-4H,(H,24,27)(H,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	599	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	610	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA				ACS Med Chem Lett 10: 437-443 (2019) Article DOI: 10.1021/acsmedchemlett.8b00484 BindingDB Entry DOI: 10.7270/Q2HT2SPS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM50281167 (CHEMBL4175712 | US20240034730, Compound 38) Show SMILES Oc1nn2ccccc2c1C(=O)Nc1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C20H15N3O3/c24-19(18-17-8-4-5-13-23(17)22-20(18)25)21-14-9-11-16(12-10-14)26-15-6-2-1-3-7-15/h1-13H,(H,21,24)(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	760	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50235592 (CHEMBL4061824) Show SMILES Cn1nc(O)c(n1)C(=O)Nc1c(F)cc(cc1F)-c1ccccc1 Show InChI InChI=1S/C16H12F2N4O2/c1-22-20-14(16(24)21-22)15(23)19-13-11(17)7-10(8-12(13)18)9-5-3-2-4-6-9/h2-8H,1H3,(H,19,23)(H,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	853	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50509973 (CHEMBL4590005) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(Cc3nn(C)nc3O)c2c1 Show InChI InChI=1S/C21H19ClN4O3/c1-12-16(11-18-20(27)24-25(2)23-18)17-10-15(29-3)8-9-19(17)26(12)21(28)13-4-6-14(22)7-5-13/h4-10H,11H2,1-3H3,(H,24,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human AKR1C3 His5Gln mutant expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as r...				ACS Med Chem Lett 10: 437-443 (2019) Article DOI: 10.1021/acsmedchemlett.8b00484 BindingDB Entry DOI: 10.7270/Q2HT2SPS
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50462393 (CHEMBL4249427) Show SMILES Oc1noc2cccc(Nc3cccc(c3)[N+]([O-])=O)c12 Show InChI InChI=1S/C13H9N3O4/c17-13-12-10(5-2-6-11(12)20-15-13)14-8-3-1-4-9(7-8)16(18)19/h1-7,14H,(H,15,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.41E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Plasmodium falciparum (isolate 3D7))	BDBM50507739 (CHEMBL4458056) Show SMILES Cn1nc(O)c(C(O)=O)c1COc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as ...				Eur J Med Chem 163: 266-280 (2019) Article DOI: 10.1016/j.ejmech.2018.11.044 BindingDB Entry DOI: 10.7270/Q2VT1WCQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50462396 (CHEMBL4238730) Show SMILES Oc1noc2ccc(Nc3cccc(c3)C(F)(F)F)cc12 Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-2-1-3-9(6-8)18-10-4-5-12-11(7-10)13(20)19-21-12/h1-7,18H,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50462394 (CHEMBL4249650) Show SMILES Oc1noc2cccc(Nc3cccc(c3)S(F)(F)(F)(F)F)c12 Show InChI InChI=1S/C13H9F5N2O2S/c14-23(15,16,17,18)9-4-1-3-8(7-9)19-10-5-2-6-11-12(10)13(21)20-22-11/h1-7,19H,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50462397 (CHEMBL4245231) Show SMILES Oc1noc2cccc(Nc3cccc(c3)C(F)(F)F)c12 Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-3-1-4-9(7-8)18-10-5-2-6-11-12(10)13(20)19-21-11/h1-7,18H,(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.38E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM50281173 (CHEMBL4169359) Show SMILES Cn1n2ccccc2c(C(=O)Nc2c(F)c(F)c(c(F)c2F)-c2ccccc2)c1=O Show InChI InChI=1S/C21H13F4N3O2/c1-27-21(30)14(12-9-5-6-10-28(12)27)20(29)26-19-17(24)15(22)13(16(23)18(19)25)11-7-3-2-4-8-11/h2-10H,1H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Plasmodium falciparum (isolate 3D7))	BDBM50507740 (CHEMBL4539458) Show SMILES Cn1nc(O)c(C(O)=O)c1COc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-7(3-5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as ...				Eur J Med Chem 163: 266-280 (2019) Article DOI: 10.1016/j.ejmech.2018.11.044 BindingDB Entry DOI: 10.7270/Q2VT1WCQ
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50462393 (CHEMBL4249427) Show SMILES Oc1noc2cccc(Nc3cccc(c3)[N+]([O-])=O)c12 Show InChI InChI=1S/C13H9N3O4/c17-13-12-10(5-2-6-11(12)20-15-13)14-8-3-1-4-9(7-8)16(18)19/h1-7,14H,(H,15,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50235591 (CHEMBL4089886) Show SMILES Cn1nc(O)c(n1)C(=O)Nc1ccc(cc1F)-c1ccccc1 Show InChI InChI=1S/C16H13FN4O2/c1-21-19-14(16(23)20-21)15(22)18-13-8-7-11(9-12(13)17)10-5-3-2-4-6-10/h2-9H,1H3,(H,18,22)(H,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	7.35E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human AKR1C3 His5Gln mutant expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as r...				ACS Med Chem Lett 10: 437-443 (2019) Article DOI: 10.1021/acsmedchemlett.8b00484 BindingDB Entry DOI: 10.7270/Q2HT2SPS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as reduction in NAD...				ACS Med Chem Lett 10: 437-443 (2019) Article DOI: 10.1021/acsmedchemlett.8b00484 BindingDB Entry DOI: 10.7270/Q2HT2SPS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial (Plasmodium falciparum (isolate 3D7))	BDBM50507745 (CHEMBL4517934) Show SMILES Oc1nsnc1C(=O)NCC(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C17H15N3O2S/c21-16(15-17(22)20-23-19-15)18-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,21)(H,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as ...				Eur J Med Chem 163: 266-280 (2019) Article DOI: 10.1016/j.ejmech.2018.11.044 BindingDB Entry DOI: 10.7270/Q2VT1WCQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50509973 (CHEMBL4590005) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(Cc3nn(C)nc3O)c2c1 Show InChI InChI=1S/C21H19ClN4O3/c1-12-16(11-18-20(27)24-25(2)23-18)17-10-15(29-3)8-9-19(17)26(12)21(28)13-4-6-14(22)7-5-13/h4-10H,11H2,1-3H3,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as reduction in NAD...				ACS Med Chem Lett 10: 437-443 (2019) Article DOI: 10.1021/acsmedchemlett.8b00484 BindingDB Entry DOI: 10.7270/Q2HT2SPS
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Plasmodium falciparum (isolate 3D7))	BDBM50507737 (CHEMBL4514989) Show SMILES Cn1nc(O)c(C(O)=O)c1CNc1ccccc1 Show InChI InChI=1S/C12H13N3O3/c1-15-9(10(12(17)18)11(16)14-15)7-13-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,14,16)(H,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as ...				Eur J Med Chem 163: 266-280 (2019) Article DOI: 10.1016/j.ejmech.2018.11.044 BindingDB Entry DOI: 10.7270/Q2VT1WCQ
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Plasmodium falciparum (isolate 3D7))	BDBM50507736 (CHEMBL4457827) Show SMILES Cn1nc(O)c(C(O)=O)c1COc1ccccc1 Show InChI InChI=1S/C12H12N2O4/c1-14-9(10(12(16)17)11(15)13-14)7-18-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,15)(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as ...				Eur J Med Chem 163: 266-280 (2019) Article DOI: 10.1016/j.ejmech.2018.11.044 BindingDB Entry DOI: 10.7270/Q2VT1WCQ
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Plasmodium falciparum (isolate 3D7))	BDBM50507738 (CHEMBL4451149) Show SMILES CN(Cc1c(C(O)=O)c(O)nn1C)c1ccccc1 Show InChI InChI=1S/C13H15N3O3/c1-15(9-6-4-3-5-7-9)8-10-11(13(18)19)12(17)14-16(10)2/h3-7H,8H2,1-2H3,(H,14,17)(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as ...				Eur J Med Chem 163: 266-280 (2019) Article DOI: 10.1016/j.ejmech.2018.11.044 BindingDB Entry DOI: 10.7270/Q2VT1WCQ
					More data for this Ligand-Target Pair

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