Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536251
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
160±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:
BDBM50536251
Synonyms:
CHEMBL4577336
Type:
Small organic molecule
Emp. Form.:
C24H34N2O4S
Mol. Mass.:
446.603
SMILES:
CC(C)NC(=O)CN(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:13.13,wD:10.9,(66.8,-16.99,;67.66,-15.71,;66.98,-14.33,;69.19,-15.81,;69.88,-17.19,;69.02,-18.47,;71.41,-17.3,;72.09,-18.68,;73.63,-18.78,;74.31,-20.16,;74.49,-17.5,;76.03,-17.61,;76.88,-16.34,;76.21,-14.95,;77.07,-13.67,;74.67,-14.85,;73.8,-16.13,;71.24,-19.96,;69.7,-20.02,;69.28,-21.5,;70.56,-22.36,;71.77,-21.41,;73.09,-22.17,;73.09,-23.71,;74.43,-21.41,;67.83,-22.03,;66.38,-22.56,;64.93,-23.09,;63.75,-22.1,;64.67,-24.6,;63.27,-23.7,)|
Structure:
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