Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50572947

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2118613 (CHEMBL4827679)

IC50

>10000±n/a nM

Citation

Ma, B; Zhang, L; Sun, L; Xin, Z; Kumaravel, G; Marcotte, D; Chodaparambil, JV; Wang, Q; Wehr, A; Jing, J; Hong, VS; Wang, T; Huang, C; Shao, Z; Mi, S Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546. ACS Med Chem Lett12:1124-1129 (2021) [PubMed] Article

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

BDBM50572947

n/a

Name

BDBM50572947

Synonyms:

CHEMBL4871014

Type

Small organic molecule

Emp. Form.

C28H31F6NO3

Mol. Mass.

543.5411

SMILES

C[C@H](N1C2CCC1CC(C2)C(O)=O)c1ccc2ccc(O[C@H]3CC[C@H](CC3)C(F)(F)F)c(c2c1)C(F)(F)F |r,wU:21.22,24.29,1.0,(69.55,-51.11,;69.5,-49.57,;70.79,-48.72,;72.16,-49.41,;72.75,-48.34,;72.21,-47.11,;70.69,-47.18,;71.98,-46.34,;73.36,-47.03,;73.44,-48.57,;74.65,-46.19,;74.56,-44.65,;76.02,-46.88,;68.17,-48.8,;68.16,-47.25,;66.82,-46.49,;65.5,-47.27,;64.16,-46.5,;62.83,-47.27,;62.83,-48.82,;61.5,-49.59,;60.16,-48.82,;58.84,-49.58,;57.5,-48.8,;57.51,-47.26,;58.85,-46.5,;60.17,-47.27,;56.18,-46.48,;56.19,-44.94,;54.84,-47.25,;54.83,-45.71,;64.17,-49.59,;65.5,-48.81,;66.84,-49.58,;64.17,-51.13,;62.84,-51.9,;65.51,-51.9,;64.16,-52.66,)|

Structure