Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50329288

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_675407 (CHEMBL1273487)

IC50

>30000±n/a nM

Citation

Tice, CM; Zhao, W; Krosky, PM; Kruk, BA; Berbaum, J; Johnson, JA; Bukhtiyarov, Y; Panemangalore, R; Scott, BB; Zhao, Y; Bruno, JG; Howard, L; Togias, J; Ye, YJ; Singh, SB; McKeever, BM; Lindblom, PR; Guo, J; Guo, R; Nar, H; Schuler-Metz, A; Gregg, RE; Leftheris, K; Harrison, RK; McGeehan, GM; Zhuang, L; Claremon, DA Discovery and optimization of adamantyl carbamate inhibitors of 11ß-HSD1. Bioorg Med Chem Lett20:6725-9 (2010) [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

BDBM50329288

n/a

Name

BDBM50329288

Synonyms:

(R)-3-tert-Butoxycarbonylamino-pyrrolidine-1-carboxylic acid adamantan-2-yl ester | CHEMBL1270215

Type

Small organic molecule

Emp. Form.

C20H32N2O4

Mol. Mass.

364.4791

SMILES

CC(C)(C)OC(=O)N[C@@H]1CCN(C1)C(=O)OC1C2CC3CC(C2)CC1C3 |r,wU:8.7,TLB:22:21:25:18.17.16,22:17:20.21.23:25,THB:16:17:20:23.24.25,16:24:20:18.22.17,15:16:20.21.23:25,(33.72,4.21,;32.18,4.23,;31.44,5.58,;32.95,5.58,;31.39,2.91,;29.85,2.94,;29.11,4.28,;29.06,1.62,;27.52,1.64,;26.64,2.9,;25.17,2.45,;25.14,.9,;26.6,.41,;23.8,.15,;23.78,-1.39,;22.47,.93,;21.13,.17,;21.12,-1.36,;19.72,-1.7,;18.4,-1.21,;17.2,-2.49,;18.7,-2.07,;20.11,-2.63,;18.7,-.49,;19.73,.75,;18.39,.27,)|

Structure