Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536252
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
51±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 Chem 59:6293-302 (2016) [PubMed]  Article 
Target
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:
SGSWLRDVWDWICTVLTDFKTWLQSKLLPRIPGVPFLSCQRGYKGVWRGDGIMHTTCPCGAQITGHVKNGSMRIVGPKTCSNTWHGTFPINTYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFHYVTGMTTDNVKCPCQVPAPEFFTEVDGVRLHRYAPACKPLLREEVTFMVGLNQYLVGSQLPCEPEPDVTVLTSMLTDPSHITAETAGRRLARGSPPSLASSSASQLSAPSLKATCTTRHDSPDADLIEANLLWRQEMGGNITRVESENKVVILDSFDPLQAEEDEREVSVPAEILRKSRKFPRAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPAKAPPIPPPRRKRTVVLTESTVSSALAELATKTFGSSGSSAVDSGTATAPPDQLPGDGDSGSDVESYSSMPPLEGEPGDPDLSDGSWSTMSEEASEDVVCC
  
Inhibitor
Name:
BDBM50536252
Synonyms:
CHEMBL4519311
Type:
Small organic molecule
Emp. Form.:
C26H38N2O4S
Mol. Mass.:
474.656
SMILES:
CC(C)[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,(30.54,-29.19,;31.12,-30.84,;32.53,-29.89,;30.33,-32.48,;31.01,-33.86,;32.55,-33.96,;33.23,-35.34,;33.4,-32.68,;34.94,-32.79,;35.8,-31.52,;35.12,-30.13,;35.98,-28.86,;33.59,-30.03,;32.72,-31.31,;30.15,-35.14,;28.62,-35.2,;28.19,-36.68,;29.47,-37.54,;30.69,-36.59,;32.01,-37.35,;32.01,-38.89,;33.35,-36.59,;26.75,-37.21,;25.29,-37.74,;23.85,-38.27,;22.67,-37.28,;23.58,-39.79,;22.19,-38.88,;28.79,-32.37,;27.94,-33.66,;28.11,-30.99,;28.5,-29.38,;26.58,-30.89,)|
Structure:
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