Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50585943

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2164346 (CHEMBL5049207)

IC50

1200±n/a nM

Citation

Poddutoori, R; Aardalen, K; Aithal, K; Barahagar, SS; Belliappa, C; Bock, M; Chelur, S; Gerken, A; Gopinath, S; Gruenenfelder, B; Kiffe, M; Krishnaswami, M; Langowski, J; Madapa, S; Narayanan, K; Pandit, C; Panigrahi, SK; Perrone, M; Potakamuri, RK; Ramachandra, M; Ramanathan, A; Ramos, R; Sager, E; Samajdar, S; Subramanya, HS; Thimmasandra, DS; Venetsanakos, E; M�bitz, H Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action. J Med Chem65:4350-4366 (2022) [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

BDBM50585943

n/a

Name

BDBM50585943

Synonyms:

CHEMBL5076921

Type

Small organic molecule

Emp. Form.

C29H25ClFN7O

Mol. Mass.

542.007

SMILES

Cc1nc2cnc3cc(F)c(cc3c2n1[C@H]1CC[C@@](N)(CC#N)CC1)-c1ccc(Oc2ncccn2)cc1Cl |r,wU:15.17,wD:18.21,(-7.97,-1.41,;-7.2,-.08,;-7.83,1.33,;-6.69,2.36,;-6.69,3.89,;-5.36,4.67,;-4.02,3.9,;-2.69,4.66,;-1.36,3.9,;-.02,4.67,;-1.36,2.36,;-2.69,1.59,;-4.02,2.36,;-5.35,1.59,;-5.67,.08,;-4.58,-1.01,;-3.09,-.61,;-2.01,-1.7,;-2.4,-3.19,;-2.8,-4.67,;-1.32,-4.27,;.17,-3.88,;1.66,-3.48,;-3.89,-3.58,;-4.98,-2.49,;-.02,1.59,;-.02,.04,;1.31,-.72,;2.64,.05,;3.97,-.72,;5.31,.05,;5.31,1.59,;6.64,2.35,;7.97,1.58,;7.97,.05,;6.64,-.73,;2.64,1.59,;1.31,2.36,;1.31,3.9,)|

Structure