Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536237
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
5.0±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:
BDBM50536237
Synonyms:
CHEMBL4572781
Type:
Small organic molecule
Emp. Form.:
C24H34N2O4S
Mol. Mass.:
446.603
SMILES:
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:8.8,wD:5.4,1.0,(13.48,-16.92,;12.63,-18.2,;13.31,-19.58,;14.85,-19.68,;15.53,-21.06,;15.7,-18.4,;17.24,-18.51,;18.1,-17.24,;17.42,-15.85,;18.28,-14.58,;15.89,-15.75,;15.02,-17.03,;12.45,-20.86,;10.92,-20.92,;10.49,-22.4,;11.77,-23.26,;12.99,-22.31,;14.31,-23.08,;14.31,-24.62,;15.65,-22.31,;9.05,-22.93,;7.59,-23.46,;6.15,-23.99,;4.97,-23,;5.88,-25.51,;4.49,-24.6,;11.09,-18.1,;10.24,-19.38,;10.41,-16.72,;11.27,-15.44,;8.87,-16.61,)|
Structure:
Search PDB for entries with ligand similarity: