Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50008467 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 |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50519563
(Piperaquine)Show SMILES Clc1ccc2c(ccnc2c1)N1CCN(CCCN2CCN(CC2)c2ccnc3cc(Cl)ccc23)CC1 Show InChI InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid UniChem
| Article PubMed
| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Walter and Eliza Hall Institute of Medical Research
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) |
J Med Chem 62: 10526-10562 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00761 BindingDB Entry DOI: 10.7270/Q21J9F41 |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50388532
(CHEMBL2058833)Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| 156 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Walter and Eliza Hall Institute of Medical Research
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) |
J Med Chem 62: 10526-10562 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00761 BindingDB Entry DOI: 10.7270/Q21J9F41 |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Plasmodium falciparum (isolate 3D7)) | BDBM50519564
(CHEMBL4545127)Show SMILES Cc1cc(Nc2ccc(c(F)c2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F Show InChI InChI=1S/C14H11F8N5S/c1-7-5-11(27-13(23-7)25-12(26-27)14(2,16)17)24-8-3-4-10(9(15)6-8)28(18,19,20,21)22/h3-6,24H,1-2H3 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
The Walter and Eliza Hall Institute of Medical Research
Curated by ChEMBL
| Assay Description Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli using L-dihydroorotate as substrate |
J Med Chem 62: 10526-10562 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00761 BindingDB Entry DOI: 10.7270/Q21J9F41 |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Plasmodium falciparum (isolate 3D7)) | BDBM50365230
(CHEMBL1956285 | US11903936, Compound DSM265 | US92...)Show SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F Show InChI InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
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CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
The Walter and Eliza Hall Institute of Medical Research
Curated by ChEMBL
| Assay Description Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli using L-dihydroorotate as substrate |
J Med Chem 62: 10526-10562 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00761 BindingDB Entry DOI: 10.7270/Q21J9F41 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50365230
(CHEMBL1956285 | US11903936, Compound DSM265 | US92...)Show SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F Show InChI InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 1.58E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The Walter and Eliza Hall Institute of Medical Research
Curated by ChEMBL
| Assay Description Inhibition of human ERG by patch clamp method |
J Med Chem 62: 10526-10562 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00761 BindingDB Entry DOI: 10.7270/Q21J9F41 |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Homo sapiens (Human)) | BDBM50519564
(CHEMBL4545127)Show SMILES Cc1cc(Nc2ccc(c(F)c2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F Show InChI InChI=1S/C14H11F8N5S/c1-7-5-11(27-13(23-7)25-12(26-27)14(2,16)17)24-8-3-4-10(9(15)6-8)28(18,19,20,21)22/h3-6,24H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The Walter and Eliza Hall Institute of Medical Research
Curated by ChEMBL
| Assay Description Inhibition of human DHODH expressed in Escherichia coli using L-dihydroorotate as substrate |
J Med Chem 62: 10526-10562 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00761 BindingDB Entry DOI: 10.7270/Q21J9F41 |
More data for this Ligand-Target Pair | |
Sodium channel protein type 5 subunit alpha
(Homo sapiens (Human)) | BDBM50385912
(CHEMBL2041980)Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(nc1)C(F)(F)F Show InChI InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Walter and Eliza Hall Institute of Medical Research
Curated by ChEMBL
| Assay Description Inhibition of Nav1.5 (unknown origin) |
J Med Chem 62: 10526-10562 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00761 BindingDB Entry DOI: 10.7270/Q21J9F41 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50385912
(CHEMBL2041980)Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(nc1)C(F)(F)F Show InChI InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Walter and Eliza Hall Institute of Medical Research
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 62: 10526-10562 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00761 BindingDB Entry DOI: 10.7270/Q21J9F41 |
More data for this Ligand-Target Pair | |
Voltage-dependent L-type calcium channel subunit alpha-1C
(Homo sapiens (Human)) | BDBM50385912
(CHEMBL2041980)Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(nc1)C(F)(F)F Show InChI InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Walter and Eliza Hall Institute of Medical Research
Curated by ChEMBL
| Assay Description Inhibition of Cav1.2 (unknown origin) |
J Med Chem 62: 10526-10562 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00761 BindingDB Entry DOI: 10.7270/Q21J9F41 |
More data for this Ligand-Target Pair | |