Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50406130

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2266235

IC50

>50000±n/a nM

Citation

Roecker, AJ; Schirripa, KM; Loughran, HM; Tong, L; Liang, T; Fillgrove, KL; Kuo, Y; Bleasby, K; Collier, H; Altman, MD; Ford, MC; Drolet, RE; Cosden, M; Jinn, S; Hatcher, NG; Yao, L; Kandebo, M; Vardigan, JD; Flick, RB; Liu, X; Minnick, C; Price, LA; Watt, ML; Lemaire, W; Burlein, C; Adam, GC; Austin, LA; Marcus, JN; Smith, SM; Fraley, ME Pyrazole Ureas as Low Dose, CNS Penetrant Glucosylceramide Synthase Inhibitors for the Treatment of Parkinson's Disease. ACS Med Chem Lett14:146-155 (2023) [PubMed]

More Info.:

Get all data from this article, Assay Method

Cytochrome P450 3A4

Name:

Cytochrome P450 3A4

Synonyms:

Type:

Enzyme

Mol. Mass.:

57349.57

Organism:

Homo sapiens (Human)

Description:

n/a

Residue:

503

Sequence:

MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF
DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI
AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS
MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV
FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI
IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV
NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG
GLLQPEKPVVLKVESRDGTVSGA

BDBM50406130

n/a

Name

BDBM50406130

Synonyms:

CHEMBL5272946

Type

Small organic molecule

Emp. Form.

C20H23FN4O2

Mol. Mass.

370.4206

SMILES

Fc1ccc(cc1)-c1nn(C(=O)N2CCN3CCC2CC3)c2COCCc12 |(1.19,-6.13,;.8,-4.65,;1.82,-3.52,;1.31,-2.03,;-.18,-1.72,;-1.21,-2.85,;-.74,-4.34,;-.64,-.28,;.28,1,;-.64,2.23,;-.18,3.67,;-1.26,4.8,;1.31,4.03,;2.28,2.8,;3.82,2.8,;4.8,3.98,;3.47,3.62,;2.23,4.24,;1.72,5.52,;3.11,6.13,;4.49,5.47,;-2.13,1.77,;-3.47,2.54,;-4.8,1.77,;-4.8,.23,;-3.47,-.54,;-2.13,.23,)|

Structure