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Target
Nonstructural protein 5A
Ligand
BDBM50536243
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
7.0±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:
BDBM50536243
Synonyms:
CHEMBL4556107
Type:
Small organic molecule
Emp. Form.:
C25H36N2O5S
Mol. Mass.:
476.629
SMILES:
COC[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,(54.1,-14.67,;53.25,-15.95,;53.93,-17.33,;53.07,-18.61,;53.75,-19.99,;55.29,-20.09,;55.97,-21.47,;56.15,-18.81,;57.69,-18.92,;58.54,-17.65,;57.87,-16.27,;58.73,-14.99,;56.33,-16.16,;55.47,-17.44,;52.9,-21.27,;51.36,-21.33,;50.94,-22.81,;52.22,-23.67,;53.43,-22.72,;54.76,-23.49,;54.75,-25.03,;56.09,-22.72,;49.49,-23.34,;48.04,-23.87,;46.59,-24.4,;45.41,-23.41,;46.33,-25.92,;44.93,-25.01,;51.54,-18.51,;50.68,-19.79,;50.86,-17.13,;51.71,-15.85,;49.32,-17.03,)|
Structure:
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