Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50517286

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1868809 (CHEMBL4369875)

IC50

6310±n/a nM

Citation

Thomas, MG; De Rycker, M; Ajakane, M; Albrecht, S; �lvarez-Pedraglio, AI; Boesche, M; Brand, S; Campbell, L; Cantizani-Perez, J; Cleghorn, LAT; Copley, RCB; Crouch, SD; Daugan, A; Drewes, G; Ferrer, S; Ghidelli-Disse, S; Gonzalez, S; Gresham, SL; Hill, AP; Hindley, SJ; Lowe, RM; MacKenzie, CJ; MacLean, L; Manthri, S; Martin, F; Miguel-Siles, J; Nguyen, VL; Norval, S; Osuna-Cabello, M; Woodland, A; Patterson, S; Pena, I; Quesada-Campos, MT; Reid, IH; Revill, C; Riley, J; Ruiz-Gomez, JR; Shishikura, Y; Simeons, FRC; Smith, A; Smith, VC; Spinks, D; Stojanovski, L; Thomas, J; Thompson, S; Underwood, T; Gray, DW; Fiandor, JM; Gilbert, IH; Wyatt, PG; Read, KD; Miles, TJ Identification of GSK3186899/DDD853651 as a Preclinical Development Candidate for the Treatment of Visceral Leishmaniasis. J Med Chem62:1180-1202 (2019) [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

BDBM50517286

n/a

Name

BDBM50517286

Synonyms:

CHEMBL4516798

Type

Small organic molecule

Emp. Form.

C22H27F3N6O4S

Mol. Mass.

528.548

SMILES

COc1ccccc1-c1n[nH]c2nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)CCC(F)(F)F)nc(OC)c12 |r,wU:15.15,wD:18.22,(27.63,-17.54,;29.14,-17.85,;30.16,-16.7,;29.67,-15.24,;30.7,-14.08,;32.21,-14.4,;32.69,-15.86,;31.66,-17.01,;32.15,-18.46,;31.24,-19.72,;32.16,-20.97,;33.63,-20.48,;34.96,-21.25,;36.3,-20.48,;37.63,-21.25,;38.96,-20.48,;38.95,-18.94,;40.29,-18.17,;41.62,-18.95,;41.62,-20.49,;40.29,-21.25,;42.96,-18.18,;44.29,-18.95,;45.05,-20.28,;43.51,-20.27,;45.63,-18.18,;46.96,-18.96,;48.29,-18.19,;49.51,-17.49,;49.8,-18.76,;48.56,-16.6,;36.29,-18.93,;34.96,-18.17,;34.95,-16.63,;36.29,-15.86,;33.62,-18.94,)|

Structure