Reaction Details |
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Target | Cytochrome P450 2D6 |
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Ligand | BDBM50017681 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_123021 (CHEMBL729206) |
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Ki | 80±n/a nM |
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Citation | Strobl, GR; von Kruedener, S; Stöckigt, J; Guengerich, FP; Wolff, T Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: molecular modeling and inhibition studies. J Med Chem36:1136-45 (1993) [PubMed] |
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More Info.: | Get all data from this article, Assay Method |
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Cytochrome P450 2D6 |
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Name: | Cytochrome P450 2D6 |
Synonyms: | CP2D6_HUMAN | CYP2D6 | CYP2DL1 | CYPIID6 | Cytochrome P450 2D6 (CYP2D6) | Debrisoquine 4-hydroxylase | P450-DB1 |
Type: | Protein |
Mol. Mass.: | 55774.82 |
Organism: | Homo sapiens (Human) |
Description: | P10635 |
Residue: | 497 |
Sequence: | MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQ
LRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVF
LARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDK
AVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKV
LRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVA
DLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVI
HEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHF
LDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGV
FAFLVSPSPYELCAVPR
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BDBM50017681 |
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n/a |
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Name | BDBM50017681 |
Synonyms: | (1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4-yl)-methyl]-5-vinyl-1-azonia-bicyclo[2.2.2]octane | (6-Methoxy-quinolin-4-yl)-((2S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol; compound with sulfuric acid | (6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol; sulphate | (S)-(6-Methoxy-quinolin-4-yl)-((2R,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (S)-(6-Methoxy-quinolin-4-yl)-((2R,4S,5S)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (S)-(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (S)-(6-methoxy-quinolin-4-yl)-((2R,5S)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (S)-(6-methoxyquinolin-4-yl)((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol | (S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol | (S)-(6-methoxyquinolin-4-yl)((3S,4R,7R)-3-vinylquinuclidin-7-yl)methanol | (S)-(6-methoxyquinolin-4-yl)[(2R,4S,5R)-5-vinyl-1-azabicyclo[2.2.2]oct-2-yl]methanol | (quinidine)(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | 6-methoxy-4-quinolyl-5-vinyl-1-azabicyclo[2.2.2]oct-2-yl-S-methanol | 8R,9S(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | CHEMBL97 | CIN-QUIN | Cardioquin | Duraquin | QUINIDINE | Quinact | Quinaglute | Quinalan | Quinatime | Quinidex | Quinine | Quinora | TCMDC-131239 |
Type | Small organic molecule |
Emp. Form. | C20H24N2O2 |
Mol. Mass. | 324.4168 |
SMILES | COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1 |TLB:10:12:18.19:16.15,20:19:12.13:16.15| |
Structure |
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