Ki Summary

Reaction Details

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Target

Cytochrome P450 2E1

Ligand

BDBM50536234

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1933182 (CHEMBL4478834)

IC50

14000±n/a nM

Citation

Court, JJ; Poisson, C; Ardzinski, A; Bilimoria, D; Chan, L; Chandupatla, K; Chauret, N; Collier, PN; Das, SK; Denis, F; Dorsch, W; Iyer, G; Lauffer, D; L'Heureux, L; Li, P; Luisi, BS; Mani, N; Nanthakumar, S; Nicolas, O; Rao, BG; Ronkin, S; Selliah, S; Shawgo, RS; Tang, Q; Waal, ND; Yannopoulos, CG; Green, J Discovery of Novel Thiophene-Based, Thumb Pocket 2 Allosteric Inhibitors of the Hepatitis C NS5B Polymerase with Improved Potency and Physicochemical Profiles. J Med Chem59:6293-302 (2016) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Cytochrome P450 2E1

Name:

Cytochrome P450 2E1

Synonyms:

CP2E1_HUMAN | CYP2E | CYP2E1 | Cytochrome P450 2E1 (CYP2E1)

Type:

Enzyme

Mol. Mass.:

56860.34

Organism:

Homo sapiens (Human)

Description:

P05181

Residue:

493

Sequence:

MSALGVTVALLVWAAFLLLVSMWRQVHSSWNLPPGPFPLPIIGNLFQLELKNIPKSFTRL
AQRFGPVFTLYVGSQRMVVMHGYKAVKEALLDYKDEFSGRGDLPAFHAHRDRGIIFNNGP
TWKDIRRFSLTTLRNYGMGKQGNESRIQREAHFLLEALRKTQGQPFDPTFLIGCAPCNVI
ADILFRKHFDYNDEKFLRLMYLFNENFHLLSTPWLQLYNNFPSFLHYLPGSHRKVIKNVA
EVKEYVSERVKEHHQSLDPNCPRDLTDCLLVEMEKEKHSAERLYTMDGITVTVADLFFAG
TETTSTTLRYGLLILMKYPEIEEKLHEEIDRVIGPSRIPAIKDRQEMPYMDAVVHEIQRF
ITLVPSNLPHEATRDTIFRGYLIPKGTVVVPTLDSVLYDNQEFPDPEKFKPEHFLNENGK
FKYSDYFKPFSTGKRVCAGEGLARMELFLLLCAILQHFNLKPLVDPKDIDLSPIHIGFGC
IPPRYKLCVIPRS

BDBM50536234

n/a

Name

BDBM50536234

Synonyms:

CHEMBL4580214

Type

Small organic molecule

Emp. Form.

C25H34N2O5S

Mol. Mass.

474.613

SMILES

C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)|

Structure