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Target
Nonstructural protein 5A
Ligand
BDBM50536248
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
190±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:
BDBM50536248
Synonyms:
CHEMBL4557273
Type:
Small organic molecule
Emp. Form.:
C22H30N2O4S
Mol. Mass.:
418.55
SMILES:
CNC(=O)CN(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:11.11,wD:8.7,(66.26,-2.37,;67.79,-2.47,;68.48,-3.85,;67.62,-5.13,;70.01,-3.95,;70.69,-5.33,;72.23,-5.43,;72.91,-6.81,;73.09,-4.15,;74.63,-4.26,;75.48,-2.99,;74.81,-1.61,;75.67,-.33,;73.27,-1.5,;72.4,-2.78,;69.84,-6.61,;68.3,-6.67,;67.88,-8.15,;69.16,-9.01,;70.37,-8.06,;71.69,-8.83,;71.69,-10.37,;73.03,-8.06,;66.43,-8.68,;64.98,-9.21,;63.53,-9.74,;62.35,-8.75,;63.27,-11.26,;61.87,-10.35,)|
Structure:
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