Ki Summary

Reaction Details

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Target

Nonstructural protein 5A

Ligand

BDBM50536253

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1933142 (CHEMBL4478794)

EC50

9.0±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

Nonstructural protein 5A

Name:

Nonstructural protein 5A

Synonyms:

NS5A | Nonstructural protein 5A

Type:

PROTEIN

Mol. Mass.:

48587.20

Organism:

Hepatitis C virus

Description:

ChEMBL_108438

Residue:

447

Sequence:

SGSWLRDVWDWICTVLTDFKTWLQSKLLPRIPGVPFLSCQRGYKGVWRGDGIMHTTCPCG
AQITGHVKNGSMRIVGPKTCSNTWHGTFPINTYTTGPCTPSPAPNYSRALWRVAAEEYVE
VTRVGDFHYVTGMTTDNVKCPCQVPAPEFFTEVDGVRLHRYAPACKPLLREEVTFMVGLN
QYLVGSQLPCEPEPDVTVLTSMLTDPSHITAETAGRRLARGSPPSLASSSASQLSAPSLK
ATCTTRHDSPDADLIEANLLWRQEMGGNITRVESENKVVILDSFDPLQAEEDEREVSVPA
EILRKSRKFPRAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPAKAPPIPPPRRKRT
VVLTESTVSSALAELATKTFGSSGSSAVDSGTATAPPDQLPGDGDSGSDVESYSSMPPLE
GEPGDPDLSDGSWSTMSEEASEDVVCC

BDBM50536253

n/a

Name

BDBM50536253

Synonyms:

CHEMBL4572483

Type

Small organic molecule

Emp. Form.

C26H39N3O4S

Mol. Mass.

489.671

SMILES

C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N(C)CCN(C)C)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(17.15,-31.25,;16.29,-32.53,;16.96,-33.92,;16.11,-35.19,;14.57,-35.08,;13.89,-33.71,;14.75,-32.43,;13.71,-36.36,;14.39,-37.74,;12.17,-36.25,;11.49,-34.87,;9.96,-34.77,;9.1,-36.05,;9.28,-33.39,;10.13,-32.11,;7.74,-33.29,;7.06,-31.91,;5.52,-31.81,;4.84,-30.43,;4.67,-33.09,;11.32,-37.54,;9.78,-37.6,;9.36,-39.08,;10.64,-39.93,;11.85,-38.99,;13.18,-39.75,;13.17,-41.29,;14.51,-38.98,;7.91,-39.61,;6.46,-40.14,;5.01,-40.67,;3.83,-39.68,;4.75,-42.18,;3.35,-41.28,)|

Structure