Ki Summary

Reaction Details

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Target

Cytochrome P450 2D6

Ligand

BDBM50017338

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1362437 (CHEMBL3292793)

IC50

<1000±n/a nM

Citation

De Savi, C; Cox, RJ; Warner, DJ; Cook, AR; Dickinson, MR; McDonough, A; Morrill, LC; Parker, B; Andrews, G; Young, SS; Gilmour, PS; Riley, R; Dearman, MS Efficacious inhaled PDE4 inhibitors with low emetic potential and long duration of action for the treatment of COPD. J Med Chem57:4661-76 (2014) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Cytochrome P450 2D6

Name:

Cytochrome P450 2D6

Synonyms:

Type:

Protein

Mol. Mass.:

55774.82

Organism:

Homo sapiens (Human)

Description:

P10635

Residue:

497

Sequence:

MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQ
LRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVF
LARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDK
AVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKV
LRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVA
DLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVI
HEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHF
LDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGV
FAFLVSPSPYELCAVPR

BDBM50017338

n/a

Name

BDBM50017338

Synonyms:

CHEMBL3288027

Type

Small organic molecule

Emp. Form.

C39H48FN7O3

Mol. Mass.

681.8419

SMILES

C[C@H]1CN(CCCc2ccc(cc2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)n(C)n3)c2)C[C@@H](C)N1 |r,wU:32.37,29.30,47.52,1.0,(24.33,-19.69,;23,-18.93,;21.68,-19.7,;20.35,-18.93,;19.02,-19.7,;17.69,-18.94,;16.36,-19.72,;15.03,-18.96,;13.7,-19.73,;12.36,-18.97,;12.35,-17.43,;13.68,-16.65,;15.02,-17.41,;11.02,-16.66,;9.68,-17.45,;8.34,-16.67,;8.34,-15.13,;9.68,-14.37,;9.67,-12.82,;8.34,-12.05,;7,-12.83,;5.66,-12.05,;5.66,-10.5,;4.32,-9.74,;7,-9.74,;8.33,-10.5,;9.67,-9.73,;9.66,-8.18,;11,-10.49,;12.34,-9.72,;13.68,-10.49,;15.01,-9.72,;15.01,-8.18,;13.67,-7.4,;12.33,-8.18,;16.35,-7.4,;17.68,-8.18,;17.68,-9.72,;18.9,-7.23,;18.85,-5.7,;20.3,-5.18,;20.73,-3.71,;21.25,-6.4,;22.79,-6.35,;20.38,-7.67,;11.01,-15.12,;20.33,-17.4,;21.66,-16.63,;21.66,-15.09,;23,-17.39,)|

Structure