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Target
Nonstructural protein 5A
Ligand
BDBM50536246
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
67±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:
BDBM50536246
Synonyms:
CHEMBL4537175
Type:
Small organic molecule
Emp. Form.:
C26H36N2O4S
Mol. Mass.:
472.64
SMILES:
C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCCCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(16.32,-16.17,;15.46,-17.45,;16.14,-18.83,;15.28,-20.11,;13.74,-19.99,;13.06,-18.62,;13.93,-17.34,;12.89,-21.27,;13.57,-22.66,;11.35,-21.17,;10.67,-19.79,;9.13,-19.69,;8.28,-20.97,;8.45,-18.31,;9.31,-17.03,;8.63,-15.65,;7.1,-15.54,;6.24,-16.82,;6.91,-18.21,;10.49,-22.45,;8.96,-22.52,;8.53,-23.99,;9.81,-24.85,;11.03,-23.9,;12.35,-24.67,;12.35,-26.21,;13.69,-23.9,;7.09,-24.52,;5.63,-25.05,;4.19,-25.58,;3.01,-24.6,;3.92,-27.1,;2.53,-26.2,)|
Structure:
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