Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536241
Substrate
n/a
Meas. Tech.
ChEMBL_1933145 (CHEMBL4478797)
EC50
51±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:
Hepacivirus C
Description:
ChEMBL_108438
Residue:
447
Sequence:
SGSWLRDVWDWICTVLTDFKTWLQSKLLPRIPGVPFLSCQRGYKGVWRGDGIMHTTCPCGAQITGHVKNGSMRIVGPKTCSNTWHGTFPINTYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFHYVTGMTTDNVKCPCQVPAPEFFTEVDGVRLHRYAPACKPLLREEVTFMVGLNQYLVGSQLPCEPEPDVTVLTSMLTDPSHITAETAGRRLARGSPPSLASSSASQLSAPSLKATCTTRHDSPDADLIEANLLWRQEMGGNITRVESENKVVILDSFDPLQAEEDEREVSVPAEILRKSRKFPRAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPAKAPPIPPPRRKRTVVLTESTVSSALAELATKTFGSSGSSAVDSGTATAPPDQLPGDGDSGSDVESYSSMPPLEGEPGDPDLSDGSWSTMSEEASEDVVCC
  
Inhibitor
Name:
BDBM50536241
Synonyms:
CHEMBL4559288
Type:
Small organic molecule
Emp. Form.:
C25H36N2O4S
Mol. Mass.:
460.64
SMILES:
CCN(CC)C(=O)CN(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:14.14,wD:11.10,(69.43,-29.13,;70.11,-30.51,;69.25,-31.79,;67.72,-31.69,;67.03,-30.31,;69.93,-33.17,;69.08,-34.45,;71.47,-33.27,;72.15,-34.65,;73.69,-34.75,;74.37,-36.14,;74.54,-33.47,;76.08,-33.59,;76.94,-32.31,;76.26,-30.93,;77.13,-29.65,;74.73,-30.82,;73.86,-32.1,;71.29,-35.93,;69.76,-36,;69.33,-37.48,;70.61,-38.33,;71.83,-37.38,;73.15,-38.15,;73.15,-39.69,;74.49,-37.38,;67.89,-38,;66.43,-38.54,;64.99,-39.06,;63.81,-38.08,;64.72,-40.58,;63.33,-39.68,)|
Structure:
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