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Target
Nonstructural protein 5A
Ligand
BDBM50536242
Substrate
n/a
Meas. Tech.
ChEMBL_1933145 (CHEMBL4478797)
EC50
35±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:
BDBM50536242
Synonyms:
CHEMBL4579069
Type:
Small organic molecule
Emp. Form.:
C23H32N2O4S
Mol. Mass.:
432.576
SMILES:
C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N(C)C)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(58.95,-30.17,;58.09,-31.45,;58.76,-32.83,;57.9,-34.11,;56.36,-33.99,;55.68,-32.62,;56.55,-31.34,;55.51,-35.27,;56.19,-36.66,;53.97,-35.17,;53.29,-33.79,;51.75,-33.69,;50.9,-34.97,;51.07,-32.31,;51.93,-31.03,;49.54,-32.21,;53.12,-36.45,;51.58,-36.52,;51.16,-38,;52.43,-38.85,;53.65,-37.9,;54.97,-38.67,;54.97,-40.21,;56.31,-37.9,;49.71,-38.52,;48.26,-39.06,;46.81,-39.58,;45.63,-38.6,;46.54,-41.1,;45.15,-40.2,)|
Structure:
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