Ki Summary

Reaction Details

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Target

Nonstructural protein 5A

Ligand

BDBM50536244

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1933142 (CHEMBL4478794)

EC50

14±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

BDBM50536244

n/a

Name

BDBM50536244

Synonyms:

CHEMBL4522557

Type

Small organic molecule

Emp. Form.

C26H38N2O4S

Mol. Mass.

474.656

SMILES

CCC[C@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:10.10,wD:7.6,3.2,(32.1,-14.36,;31.25,-15.65,;31.93,-17.03,;31.07,-18.31,;31.75,-19.69,;33.29,-19.79,;33.97,-21.17,;34.14,-18.51,;35.68,-18.62,;36.54,-17.35,;35.86,-15.96,;36.73,-14.69,;34.33,-15.86,;33.46,-17.14,;30.89,-20.97,;29.36,-21.03,;28.93,-22.51,;30.21,-23.37,;31.43,-22.42,;32.75,-23.19,;32.75,-24.73,;34.09,-22.42,;27.49,-23.04,;26.03,-23.57,;24.59,-24.1,;23.41,-23.11,;24.32,-25.62,;22.93,-24.71,;29.53,-18.21,;28.68,-19.49,;28.85,-16.82,;29.71,-15.54,;27.32,-16.72,)|

Structure