Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536245
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
109±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:
BDBM50536245
Synonyms:
CHEMBL4552952
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:8.8,1.0,wD:5.4,(13.33,-31,;12.47,-32.28,;13.15,-33.66,;14.69,-33.76,;15.37,-35.15,;15.55,-32.48,;17.09,-32.6,;17.94,-31.32,;17.27,-29.94,;18.13,-28.66,;15.73,-29.83,;14.87,-31.11,;12.3,-34.94,;10.76,-35.01,;10.34,-36.49,;11.62,-37.34,;12.83,-36.39,;14.16,-37.16,;14.15,-38.7,;15.49,-36.39,;8.89,-37.01,;7.44,-37.55,;5.99,-38.07,;4.81,-37.09,;5.73,-39.59,;4.33,-38.69,;10.94,-32.18,;10.08,-33.46,;10.26,-30.8,;11.11,-29.52,;8.72,-30.7,)|
Structure:
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