Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50237503

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1660136 (CHEMBL4009748)

IC50

780±n/a nM

Citation

Wu, YJ; Guernon, J; Shi, J; Ditta, J; Robbins, KJ; Rajamani, R; Easton, A; Newton, A; Bourin, C; Mosure, K; Soars, MG; Knox, RJ; Matchett, M; Pieschl, RL; Post-Munson, DJ; Wang, S; Herrington, J; Graef, J; Newberry, K; Bristow, LJ; Meanwell, NA; Olson, R; Thompson, LA; Dzierba, C Development of New Benzenesulfonamides As Potent and Selective Na J Med Chem60:2513-2525 (2017) [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

BDBM50237503

n/a

Name

BDBM50237503

Synonyms:

CHEMBL4093720

Type

Small organic molecule

Emp. Form.

C17H22F2N4O3S2

Mol. Mass.

432.508

SMILES

C[C@@]1(CCOc2cc(F)c(cc2F)S(=O)(=O)Nc2ncns2)CC[C@H](N)CC1 |r,wU:1.1,24.26,(59.23,-38.27,;60.33,-39.38,;61.11,-38.05,;62.65,-38.05,;63.41,-39.39,;64.95,-39.4,;65.72,-38.08,;67.25,-38.08,;68.03,-36.75,;68.03,-39.42,;67.25,-40.75,;65.71,-40.74,;64.93,-42.07,;69.56,-39.42,;69.98,-37.93,;71.06,-39.04,;70.33,-40.76,;71.87,-40.77,;72.78,-39.53,;74.24,-40.01,;74.24,-41.55,;72.77,-42.02,;58.98,-40.09,;58.93,-41.63,;60.24,-42.44,;60.19,-43.98,;61.6,-41.72,;61.65,-40.17,)|

Structure