Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536247
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
60±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:
BDBM50536247
Synonyms:
CHEMBL4521916
Type:
Small organic molecule
Emp. Form.:
C24H34N2O5S
Mol. Mass.:
462.602
SMILES:
C[C@H]1CC[C@@H](CC1)C(=O)N([C@@H](CO)C(=O)N(C)C)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,10.11,(57.45,-1.11,;56.59,-2.39,;57.26,-3.78,;56.4,-5.05,;54.86,-4.94,;54.18,-3.57,;55.05,-2.29,;54.01,-6.22,;54.69,-7.6,;52.47,-6.12,;51.79,-4.73,;52.65,-3.45,;52.24,-1.94,;50.25,-4.63,;49.4,-5.91,;49.57,-3.25,;50.43,-1.97,;48.04,-3.15,;51.62,-7.4,;50.08,-7.46,;49.65,-8.94,;50.93,-9.8,;52.15,-8.85,;53.47,-9.61,;53.47,-11.15,;54.81,-8.84,;48.21,-9.47,;46.75,-10,;45.31,-10.53,;44.13,-9.54,;45.04,-12.04,;43.65,-11.14,)|
Structure:
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