Compile Data Set for Download or QSAR

Found 329 hits with Last Name = 'pace' and Initial = 'j'   

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
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50129748 (N,N-Dimethylaminoethyl 18-methoxycoronaridinate) Show SMILES COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)(C13)C(=O)OCCN(C)C |TLB:3:4:20.21:8.7,13:12:22:21.7.6,23:20:8.7:4.5,19:11:22:21.7.6,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5,THB:12:20:8.7:4.5,5:6:22:12.11.10.9| Show InChI InChI=1S/C25H35N3O3/c1-27(2)11-13-31-24(29)25-15-17-14-18(9-12-30-3)23(25)28(16-17)10-8-20-19-6-4-5-7-21(19)26-22(20)25/h4-7,17-18,23,26H,8-16H2,1-3H3/t17?,18-,23?,25+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	188	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vermont Curated by ChEMBL					Assay Description Binding affinity was determined against Opioid receptor kappa 1 from guinea pig brain membranes				J Med Chem 46: 2716-30 (2003) Article DOI: 10.1021/jm020562o BindingDB Entry DOI: 10.7270/Q23X87CQ
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50129749 (18-methoxycoronaridine) Show SMILES COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)(C13)C(=O)OC |TLB:13:12:22:21.7.6,3:4:20.21:8.7,23:20:8.7:4.5,19:11:22:21.7.6,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5,THB:12:20:8.7:4.5,5:6:22:12.11.10.9| Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20?,22+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vermont Curated by ChEMBL					Assay Description Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4 determined from kinetic measures of koff/kon				J Med Chem 46: 2716-30 (2003) Article DOI: 10.1021/jm020562o BindingDB Entry DOI: 10.7270/Q23X87CQ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50129749 (18-methoxycoronaridine) Show SMILES COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)(C13)C(=O)OC |TLB:13:12:22:21.7.6,3:4:20.21:8.7,23:20:8.7:4.5,19:11:22:21.7.6,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5,THB:12:20:8.7:4.5,5:6:22:12.11.10.9| Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20?,22+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vermont Curated by ChEMBL					Assay Description Binding affinity was determined against Opioid receptor mu 1 from guinea pig brain membranes				J Med Chem 46: 2716-30 (2003) Article DOI: 10.1021/jm020562o BindingDB Entry DOI: 10.7270/Q23X87CQ
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50129749 (18-methoxycoronaridine) Show SMILES COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)(C13)C(=O)OC |TLB:13:12:22:21.7.6,3:4:20.21:8.7,23:20:8.7:4.5,19:11:22:21.7.6,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5,THB:12:20:8.7:4.5,5:6:22:12.11.10.9| Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20?,22+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vermont Curated by ChEMBL					Assay Description Binding affinity was determined against Opioid receptor delta 1 from guinea pig brain membranes				J Med Chem 46: 2716-30 (2003) Article DOI: 10.1021/jm020562o BindingDB Entry DOI: 10.7270/Q23X87CQ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50129749 (18-methoxycoronaridine) Show SMILES COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)(C13)C(=O)OC |TLB:13:12:22:21.7.6,3:4:20.21:8.7,23:20:8.7:4.5,19:11:22:21.7.6,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5,THB:12:20:8.7:4.5,5:6:22:12.11.10.9| Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20?,22+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vermont Curated by ChEMBL					Assay Description Binding affinity was determined against Opioid receptor kappa 1 from guinea pig brain membranes				J Med Chem 46: 2716-30 (2003) Article DOI: 10.1021/jm020562o BindingDB Entry DOI: 10.7270/Q23X87CQ
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18224 (6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...) Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate				Bioorg Med Chem Lett 29: 1874-1880 (2019) Article DOI: 10.1016/j.bmcl.2019.06.004 BindingDB Entry DOI: 10.7270/Q2P84GBC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18224 (6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...) Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31777 (thieno[2,3-d]pyrimidine deriv., 2) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18268 (5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...) Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)	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 Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 18 uM DHFA as substrate				Bioorg Med Chem Lett 29: 1874-1880 (2019) Article DOI: 10.1016/j.bmcl.2019.06.004 BindingDB Entry DOI: 10.7270/Q2P84GBC
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18224 (6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...) Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 18 uM DHFA as substrate				Bioorg Med Chem Lett 29: 1874-1880 (2019) Article DOI: 10.1016/j.bmcl.2019.06.004 BindingDB Entry DOI: 10.7270/Q2P84GBC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31782 (thieno[2,3-d]pyrimidine deriv., 2e) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H11Cl2N3OS2/c1-2-9-11(21-6-3-4-7(15)8(16)5-6)10-12(20)18-14(17)19-13(10)22-9/h3-5H,2H2,1H3,(H3,17,18,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.10	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31784 (thieno[2,3-d]pyrimidine deriv., 2g) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1 Show InChI InChI=1S/C18H15N3OS2/c1-2-13-15(14-16(22)20-18(19)21-17(14)24-13)23-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3,(H3,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31780 (thieno[2,3-d]pyrimidine deriv., 2c) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C14H12N4O3S2/c1-2-9-11(10-12(19)16-14(15)17-13(10)23-9)22-8-5-3-7(4-6-8)18(20)21/h3-6H,2H2,1H3,(H3,15,16,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.80	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31779 (thieno[2,3-d]pyrimidine deriv., 2b) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1 Show InChI InChI=1S/C14H12ClN3OS2/c1-2-9-11(20-8-5-3-7(15)4-6-8)10-12(19)17-14(16)18-13(10)21-9/h3-6H,2H2,1H3,(H3,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522394 (CHEMBL4472296) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)NN)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C28H31Cl2N5O4/c1-28(25-11-2-19(29)16-26(25)30)38-18-24(39-28)17-37-23-9-7-22(8-10-23)35-14-12-34(13-15-35)21-5-3-20(4-6-21)32-27(36)33-31/h2-11,16,24H,12-15,17-18,31H2,1H3,(H2,32,33,36)/t24-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18069 (5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31788 (thieno[2,3-d]pyrimidine deriv., 2k) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cccc(Cl)c1 Show InChI InChI=1S/C14H12ClN3OS2/c1-2-9-11(20-8-5-3-4-7(15)6-8)10-12(19)17-14(16)18-13(10)21-9/h3-6H,2H2,1H3,(H3,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31787 (thieno[2,3-d]pyrimidine deriv., 2j) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1 Show InChI InChI=1S/C14H12BrN3OS2/c1-2-9-11(20-8-5-3-7(15)4-6-8)10-12(19)17-14(16)18-13(10)21-9/h3-6H,2H2,1H3,(H3,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31781 (thieno[2,3-d]pyrimidine deriv., 2d) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)ccc1OC Show InChI InChI=1S/C16H17N3O3S2/c1-4-10-13(12-14(20)18-16(17)19-15(12)24-10)23-11-7-8(21-2)5-6-9(11)22-3/h5-7H,4H2,1-3H3,(H3,17,18,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31783 (thieno[2,3-d]pyrimidine deriv., 2f) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C14H11Cl2N3OS2/c1-2-9-11(21-8-4-6(15)3-7(16)5-8)10-12(20)18-14(17)19-13(10)22-9/h3-5H,2H2,1H3,(H3,17,18,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31785 (thieno[2,3-d]pyrimidine deriv., 2h) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 Show InChI InChI=1S/C13H12N4OS2/c1-2-8-10(19-7-3-5-15-6-4-7)9-11(18)16-13(14)17-12(9)20-8/h3-6H,2H2,1H3,(H3,14,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM31777 (thieno[2,3-d]pyrimidine deriv., 2) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM31777 (thieno[2,3-d]pyrimidine deriv., 2) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Escherichia coli)	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	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 MMDB PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31789 (thieno[2,3-d]pyrimidine deriv., 2l) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)cc(OC)c1 Show InChI InChI=1S/C16H17N3O3S2/c1-4-11-13(12-14(20)18-16(17)19-15(12)24-11)23-10-6-8(21-2)5-9(7-10)22-3/h5-7H,4H2,1-3H3,(H3,17,18,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31786 (thieno[2,3-d]pyrimidine deriv., 2i) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1 Show InChI InChI=1S/C14H12FN3OS2/c1-2-9-11(20-8-5-3-7(15)4-6-8)10-12(19)17-14(16)18-13(10)21-9/h3-6H,2H2,1H3,(H3,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31790 (thieno[2,3-d]pyrimidine deriv., 2m) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1Cl Show InChI InChI=1S/C14H12ClN3OS2/c1-2-8-11(20-9-6-4-3-5-7(9)15)10-12(19)17-14(16)18-13(10)21-8/h3-6H,2H2,1H3,(H3,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31778 (thieno[2,3-d]pyrimidine deriv., 2a) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1 Show InChI InChI=1S/C14H13N3OS2/c1-2-9-11(19-8-6-4-3-5-7-8)10-12(18)16-14(15)17-13(10)20-9/h3-7H,2H2,1H3,(H3,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis jirovecii)	BDBM50461744 (CHEMBL4227124) Show SMILES CCn1c(Sc2cccc(OC)c2)c(C)c2c(N)nc(N)nc12 Show InChI InChI=1S/C16H19N5OS/c1-4-21-14-12(13(17)19-16(18)20-14)9(2)15(21)23-11-7-5-6-10(8-11)22-3/h5-8H,4H2,1-3H3,(H4,17,18,19,20)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and ...				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM31776 (thieno[2,3-d]pyrimidine deriv., 1) Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis jirovecii)	BDBM18224 (6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...) Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB 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
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and ...				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50011478 (ITRAZOLE) Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3COC(Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3	PDB MMDB 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	50	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 10 mins by LC/MS/MS analysis				J Med Chem 59: 3635-49 (2016) Article DOI: 10.1021/acs.jmedchem.5b01718 BindingDB Entry DOI: 10.7270/Q2FX7CC3
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM31777 (thieno[2,3-d]pyrimidine deriv., 2) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis jirovecii)	BDBM50461735 (CHEMBL4228488) Show SMILES CCCCn1c(Sc2cccc(OC)c2)c(C)c2c(N)nc(N)nc12 Show InChI InChI=1S/C18H23N5OS/c1-4-5-9-23-16-14(15(19)21-18(20)22-16)11(2)17(23)25-13-8-6-7-12(10-13)24-3/h6-8,10H,4-5,9H2,1-3H3,(H4,19,20,21,22)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and ...				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis jirovecii)	BDBM50461739 (CHEMBL4227384) Show SMILES COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C(C)C)c1 Show InChI InChI=1S/C17H21N5OS/c1-9(2)22-15-13(14(18)20-17(19)21-15)10(3)16(22)24-12-7-5-6-11(8-12)23-4/h5-9H,1-4H3,(H4,18,19,20,21)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and ...				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis jirovecii)	BDBM50461745 (CHEMBL4226262) Show SMILES Cc1c(Sc2ccc(OC(F)(F)F)cc2)[nH]c2nc(N)nc(N)c12 Show InChI InChI=1S/C14H12F3N5OS/c1-6-9-10(18)20-13(19)22-11(9)21-12(6)24-8-4-2-7(3-5-8)23-14(15,16)17/h2-5H,1H3,(H5,18,19,20,21,22)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and ...				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis jirovecii)	BDBM50461738 (CHEMBL4228228) Show SMILES CCCn1c(Sc2cccc(OC)c2)c(C)c2c(N)nc(N)nc12 Show InChI InChI=1S/C17H21N5OS/c1-4-8-22-15-13(14(18)20-17(19)21-15)10(2)16(22)24-12-7-5-6-11(9-12)23-3/h5-7,9H,4,8H2,1-3H3,(H4,18,19,20,21)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	84	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and ...				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522382 (CHEMBL4450586) Show SMILES CC(=O)c1cccc(c1)C(=O)Nc1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](C)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C36H35Cl2N3O5/c1-24(42)25-4-3-5-26(20-25)35(43)39-28-7-9-29(10-8-28)40-16-18-41(19-17-40)30-11-13-31(14-12-30)44-22-32-23-45-36(2,46-32)33-15-6-27(37)21-34(33)38/h3-15,20-21,32H,16-19,22-23H2,1-2H3,(H,39,43)/t32-,36+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM31777 (thieno[2,3-d]pyrimidine deriv., 2) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis jirovecii)	BDBM18069 (5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and ...				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis jirovecii)	BDBM18262 (5-methyl-6-(naphthalen-2-ylsulfanyl)-7H-pyrrolo[2,...) Show SMILES Cc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 Show InChI InChI=1S/C17H15N5S/c1-9-13-14(18)20-17(19)22-15(13)21-16(9)23-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H5,18,19,20,21,22)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	101	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and ...				Bioorg Med Chem 26: 2640-2650 (2018) Article DOI: 10.1016/j.bmc.2018.04.032 BindingDB Entry DOI: 10.7270/Q2QJ7KXF
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522397 (CHEMBL4440172) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)NN)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C28H31Cl2N5O4/c1-28(25-11-2-19(29)16-26(25)30)38-18-24(39-28)17-37-23-9-7-22(8-10-23)35-14-12-34(13-15-35)21-5-3-20(4-6-21)32-27(36)33-31/h2-11,16,24H,12-15,17-18,31H2,1H3,(H2,32,33,36)/t24-,28-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair

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