Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536236
Substrate
n/a
Meas. Tech.
ChEMBL_1933145 (CHEMBL4478797)
EC50
32±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:
BDBM50536236
Synonyms:
CHEMBL4593452
Type:
Small organic molecule
Emp. Form.:
C25H34N2O4S
Mol. Mass.:
458.613
SMILES:
C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(16.57,-2.52,;15.71,-3.8,;16.39,-5.18,;15.53,-6.46,;13.99,-6.34,;13.31,-4.97,;14.17,-3.69,;13.14,-7.62,;13.82,-9.01,;11.6,-7.52,;10.92,-6.14,;9.38,-6.04,;8.53,-7.32,;8.7,-4.66,;9.43,-3.3,;8.35,-2.19,;6.97,-2.88,;7.19,-4.4,;10.74,-8.8,;9.21,-8.87,;8.78,-10.35,;10.06,-11.2,;11.27,-10.25,;12.6,-11.02,;12.6,-12.56,;13.93,-10.25,;7.34,-10.87,;5.88,-11.41,;4.44,-11.93,;3.25,-10.95,;4.17,-13.45,;2.78,-12.55,)|
Structure:
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