Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536250
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
66±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:
BDBM50536250
Synonyms:
CHEMBL4588925
Type:
Small organic molecule
Emp. Form.:
C24H32N2O5S
Mol. Mass.:
460.586
SMILES:
C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CC(O)C1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.78,-15.22,;35.92,-16.5,;36.59,-17.89,;35.74,-19.16,;34.2,-19.05,;33.52,-17.68,;34.38,-16.4,;33.34,-20.33,;34.02,-21.71,;31.81,-20.22,;31.12,-18.84,;29.59,-18.74,;28.73,-20.02,;28.91,-17.36,;29.41,-15.91,;27.95,-15.41,;27.27,-14.03,;27.45,-16.87,;30.95,-21.51,;29.41,-21.57,;28.99,-23.05,;30.27,-23.9,;31.48,-22.96,;32.81,-23.72,;32.81,-25.26,;34.14,-22.95,;27.54,-23.58,;26.09,-24.11,;24.64,-24.64,;23.46,-23.65,;24.38,-26.15,;22.98,-25.25,)|
Structure:
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