Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536249
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
6.0±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 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:
BDBM50536249
Synonyms:
CHEMBL4550700
Type:
Small organic molecule
Emp. Form.:
C26H37N3O4S
Mol. Mass.:
487.655
SMILES:
C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCN(C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(58.24,-17.81,;57.38,-19.09,;58.05,-20.47,;57.19,-21.75,;55.65,-21.63,;54.97,-20.26,;55.84,-18.98,;54.8,-22.91,;55.48,-24.3,;53.26,-22.81,;52.58,-21.43,;51.04,-21.33,;50.19,-22.61,;50.36,-19.95,;51.23,-18.67,;50.55,-17.3,;49.02,-17.19,;48.34,-15.8,;48.16,-18.47,;48.83,-19.86,;52.41,-24.09,;50.87,-24.16,;50.45,-25.64,;51.72,-26.49,;52.94,-25.54,;54.26,-26.31,;54.26,-27.85,;55.6,-25.54,;49,-26.16,;47.55,-26.7,;46.1,-27.22,;44.92,-26.24,;45.84,-28.74,;44.44,-27.84,)|
Structure:
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