Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50153597

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1561100 (CHEMBL3776824)

IC50

3000±n/a nM

Citation

Hirata, K; Kotoku, M; Seki, N; Maeba, T; Maeda, K; Hirashima, S; Sakai, T; Obika, S; Hori, A; Hase, Y; Yamaguchi, T; Katsuda, Y; Hata, T; Miyagawa, N; Arita, K; Nomura, Y; Asahina, K; Aratsu, Y; Kamada, M; Adachi, T; Noguchi, M; Doi, S; Crowe, P; Bradley, E; Steensma, R; Tao, H; Fenn, M; Babine, R; Li, X; Thacher, S; Hashimoto, H; Shiozaki, M SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious ROR� Inhibitor. ACS Med Chem Lett7:23-7 (2016) [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

BDBM50153597

n/a

Name

BDBM50153597

Synonyms:

CHEMBL3775807

Type

Small organic molecule

Emp. Form.

C27H38N4O2

Mol. Mass.

450.6162

SMILES

CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2C[C@H](O)C[C@@H]2C(=O)Nc2ccc(C)cc2C)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:17.19,14.15,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;6.15,-6.82,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)|

Structure