Found 319 hits with Last Name = 'kokkonda' and Initial = 's' 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
(Rattus norvegicus (rat)) | BDBM50018011
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)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 GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Washington
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay |
J Med Chem 63: 4929-4956 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00311 BindingDB Entry DOI: 10.7270/Q2M90D6Z |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Rattus norvegicus (rat)) | BDBM50018011
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)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 GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorot... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Rattus norvegicus (rat)) | BDBM50018006
(CHEMBL3289672 | US9238653, Table 5, Compound 49)Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorot... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Mus musculus) | BDBM50018006
(CHEMBL3289672 | US9238653, Table 5, Compound 49)Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 88 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroor... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Mus musculus) | BDBM50018011
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)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 GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Washington
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay |
J Med Chem 63: 4929-4956 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00311 BindingDB Entry DOI: 10.7270/Q2M90D6Z |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Rattus norvegicus (rat)) | BDBM50018008
(CHEMBL3289671 | US9238653, Table 5, Compound 43)Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(C)(F)F Show InChI InChI=1S/C15H10F7N5/c1-6-3-10(27-13(23-6)25-12(26-27)14(2,18)19)24-7-4-8(16)11(9(17)5-7)15(20,21)22/h3-5,24H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorot... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Mus musculus) | BDBM50018011
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)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 GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroor... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Mus musculus) | BDBM50018008
(CHEMBL3289671 | US9238653, Table 5, Compound 43)Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(C)(F)F Show InChI InChI=1S/C15H10F7N5/c1-6-3-10(27-13(23-6)25-12(26-27)14(2,18)19)24-7-4-8(16)11(9(17)5-7)15(20,21)22/h3-5,24H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroor... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Homo sapiens (Human)) | BDBM50018011
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)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 | 210 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid pro... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50567995
(CHEMBL4851471 | US11903936, Compound 20)Show SMILES CC(NC(=O)c1[nH]cc(c1C)C1(CC1)c1ccc(nc1)C(F)(F)F)c1c[nH]cn1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | <250 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2D6 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50567995
(CHEMBL4851471 | US11903936, Compound 20)Show SMILES CC(NC(=O)c1[nH]cc(c1C)C1(CC1)c1ccc(nc1)C(F)(F)F)c1c[nH]cn1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | <250 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2C9 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50567995
(CHEMBL4851471 | US11903936, Compound 20)Show SMILES CC(NC(=O)c1[nH]cc(c1C)C1(CC1)c1ccc(nc1)C(F)(F)F)c1c[nH]cn1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | <250 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP1A2 (unknown origin) using phenacetin O-deethylation by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50567995
(CHEMBL4851471 | US11903936, Compound 20)Show SMILES CC(NC(=O)c1[nH]cc(c1C)C1(CC1)c1ccc(nc1)C(F)(F)F)c1c[nH]cn1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | <250 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2C19 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Homo sapiens (Human)) | BDBM50018011
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)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 | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Washington
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay |
J Med Chem 63: 4929-4956 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00311 BindingDB Entry DOI: 10.7270/Q2M90D6Z |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Homo sapiens (Human)) | BDBM50018011
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)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 | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid pro... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50555366
(CHEMBL4747214)Show SMILES Cc1cc(NC2CCc3cc(Br)ccc3C2)n2nc(nc2n1)C(C)(F)F | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ERG by patch clamp electrophysiology assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50555369
(CHEMBL4740960)Show SMILES Cc1cc(NC2CCc3cc(F)ccc3C2)n2nc(nc2n1)C(C)(F)F | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ERG by patch clamp electrophysiology assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Rattus norvegicus (rat)) | BDBM50018007
(CHEMBL3289670 | US9238653, Table 5, Compound 42)Show SMILES Cc1cc(Nc2ccc(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(C)(F)F Show InChI InChI=1S/C15H11F6N5/c1-7-5-11(26-13(22-7)24-12(25-26)14(2,17)18)23-8-3-4-9(10(16)6-8)15(19,20)21/h3-6,23H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorot... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50555367
(CHEMBL4753862)Show SMILES Cc1cc(NC2CCc3ccc(Br)cc3C2)n2nc(nc2n1)C(C)(F)F | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ERG by patch clamp electrophysiology assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50555364
(CHEMBL4761666)Show SMILES Cc1cc(NC2CCc3cc(Cl)ccc3C2)n2nc(nc2n1)C(C)(F)F | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ERG by patch clamp electrophysiology assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50555365
(CHEMBL4751920)Show SMILES Cc1cc(N[C@H]2CCc3ccc(Cl)cc3C2)n2nc(nc2n1)C(C)(F)F |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ERG by patch clamp electrophysiology assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Mus musculus) | BDBM50018007
(CHEMBL3289670 | US9238653, Table 5, Compound 42)Show SMILES Cc1cc(Nc2ccc(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(C)(F)F Show InChI InChI=1S/C15H11F6N5/c1-7-5-11(26-13(22-7)24-12(25-26)14(2,17)18)23-8-3-4-9(10(16)6-8)15(19,20)21/h3-6,23H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroor... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | |
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 | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ERG by patch clamp electrophysiology assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Homo sapiens (Human)) | BDBM50018006
(CHEMBL3289672 | US9238653, Table 5, Compound 49)Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid pro... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50567995
(CHEMBL4851471 | US11903936, Compound 20)Show SMILES CC(NC(=O)c1[nH]cc(c1C)C1(CC1)c1ccc(nc1)C(F)(F)F)c1c[nH]cn1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP3A4 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50567966
(CHEMBL4850116)Show SMILES CC(NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c1cn[nH]c1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2C9 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50555368
(CHEMBL4794107)Show SMILES Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2nc(nc2n1)C(C)(F)F | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ERG by patch clamp electrophysiology assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50555372
(CHEMBL4744317)Show SMILES COc1ccc2CCC(Cc2c1)Nc1cc(C)nc2nc(nn12)C(C)(F)F | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ERG by patch clamp electrophysiology assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50567998
(CHEMBL4876457 | US11903936, Compound 26)Show SMILES CC(NC(=O)c1[nH]cc(c1C)C1(CC1)c1ccc(c(c1)C#N)C(F)(F)F)c1nc[nH]n1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of NK1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50555365
(CHEMBL4751920)Show SMILES Cc1cc(N[C@H]2CCc3ccc(Cl)cc3C2)n2nc(nc2n1)C(C)(F)F |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Homo sapiens (Human)) | BDBM50018008
(CHEMBL3289671 | US9238653, Table 5, Compound 43)Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(C)(F)F Show InChI InChI=1S/C15H10F7N5/c1-6-3-10(27-13(23-6)25-12(26-27)14(2,18)19)24-7-4-8(16)11(9(17)5-7)15(20,21)22/h3-5,24H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid pro... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Homo sapiens (Human)) | BDBM50018006
(CHEMBL3289672 | US9238653, Table 5, Compound 49)Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid pro... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Mus musculus) | 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 GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Washington
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay |
J Med Chem 63: 4929-4956 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00311 BindingDB Entry DOI: 10.7270/Q2M90D6Z |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Mus musculus) | 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 GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of N-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye base... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Rattus norvegicus (rat)) | 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 GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of N-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21 expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50555365
(CHEMBL4751920)Show SMILES Cc1cc(N[C@H]2CCc3ccc(Cl)cc3C2)n2nc(nc2n1)C(C)(F)F |r| | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2D6 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Homo sapiens (Human)) | BDBM50018008
(CHEMBL3289671 | US9238653, Table 5, Compound 43)Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(C)(F)F Show InChI InChI=1S/C15H10F7N5/c1-6-3-10(27-13(23-6)25-12(26-27)14(2,18)19)24-7-4-8(16)11(9(17)5-7)15(20,21)22/h3-5,24H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid pro... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50567998
(CHEMBL4876457 | US11903936, Compound 26)Show SMILES CC(NC(=O)c1[nH]cc(c1C)C1(CC1)c1ccc(c(c1)C#N)C(F)(F)F)c1nc[nH]n1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2C9 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50555367
(CHEMBL4753862)Show SMILES Cc1cc(NC2CCc3ccc(Br)cc3C2)n2nc(nc2n1)C(C)(F)F | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Rattus norvegicus (rat)) | BDBM50365225
(CHEMBL1956290 | US9238653, Table 5, Compound 14)Show SMILES Cc1cc(Nc2ccc(cc2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F Show InChI InChI=1S/C14H9F6N5/c1-7-6-10(22-9-4-2-8(3-5-9)13(15,16)17)25-12(21-7)23-11(24-25)14(18,19)20/h2-6,22H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Texas Southwestern Medical Center at Dallas
Curated by ChEMBL
| Assay Description Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorot... |
J Med Chem 57: 5381-94 (2014)
Article DOI: 10.1021/jm500481t BindingDB Entry DOI: 10.7270/Q2WM1FZ6 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50555367
(CHEMBL4753862)Show SMILES Cc1cc(NC2CCc3ccc(Br)cc3C2)n2nc(nc2n1)C(C)(F)F | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 3.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2D6 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50567966
(CHEMBL4850116)Show SMILES CC(NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c1cn[nH]c1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2D6 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50567966
(CHEMBL4850116)Show SMILES CC(NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c1cn[nH]c1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2C19 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50567998
(CHEMBL4876457 | US11903936, Compound 26)Show SMILES CC(NC(=O)c1[nH]cc(c1C)C1(CC1)c1ccc(c(c1)C#N)C(F)(F)F)c1nc[nH]n1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2C19 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Dihydroorotate dehydrogenase (quinone), mitochondrial
(Rattus norvegicus (rat)) | 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 GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 4.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Washington
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay |
J Med Chem 63: 4929-4956 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00311 BindingDB Entry DOI: 10.7270/Q2M90D6Z |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4/3A5
(Homo sapiens (Human)) | BDBM50538344
(CHEMBL4633246)Show SMILES Cc1c(Cc2ccc(nc2)C(F)(F)F)c[nH]c1C(=O)NC1CC1 Show InChI InChI=1S/C16H16F3N3O/c1-9-11(8-21-14(9)15(23)22-12-3-4-12)6-10-2-5-13(20-7-10)16(17,18)19/h2,5,7-8,12,21H,3-4,6H2,1H3,(H,22,23) | PDB
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Washington
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4/5 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition and measured af... |
J Med Chem 63: 4929-4956 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00311 BindingDB Entry DOI: 10.7270/Q2M90D6Z |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4/3A5
(Homo sapiens (Human)) | BDBM50538344
(CHEMBL4633246)Show SMILES Cc1c(Cc2ccc(nc2)C(F)(F)F)c[nH]c1C(=O)NC1CC1 Show InChI InChI=1S/C16H16F3N3O/c1-9-11(8-21-14(9)15(23)22-12-3-4-12)6-10-2-5-13(20-7-10)16(17,18)19/h2,5,7-8,12,21H,3-4,6H2,1H3,(H,22,23) | PDB
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Washington
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4/5 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate addition and measured... |
J Med Chem 63: 4929-4956 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00311 BindingDB Entry DOI: 10.7270/Q2M90D6Z |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50555368
(CHEMBL4794107)Show SMILES Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2nc(nc2n1)C(C)(F)F | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2D6 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b00275 BindingDB Entry DOI: 10.7270/Q2R78JVQ |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50567991
(CHEMBL4848632 | US11903936, Compound 2)Show SMILES CC(NC(=O)c1[nH]cc(c1C)C1(CC1)c1ccc(nc1)C(F)(F)F)c1nc[nH]n1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 6.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2D6 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50567991
(CHEMBL4848632 | US11903936, Compound 2)Show SMILES CC(NC(=O)c1[nH]cc(c1C)C1(CC1)c1ccc(nc1)C(F)(F)F)c1nc[nH]n1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 6.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of CYP2C19 (unknown origin) by UPLC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00173 BindingDB Entry DOI: 10.7270/Q2NZ8CD4 |
More data for this Ligand-Target Pair | |