Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536240
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
64±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:
Hepacivirus C
Description:
ChEMBL_108438
Residue:
447
Sequence:
SGSWLRDVWDWICTVLTDFKTWLQSKLLPRIPGVPFLSCQRGYKGVWRGDGIMHTTCPCGAQITGHVKNGSMRIVGPKTCSNTWHGTFPINTYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFHYVTGMTTDNVKCPCQVPAPEFFTEVDGVRLHRYAPACKPLLREEVTFMVGLNQYLVGSQLPCEPEPDVTVLTSMLTDPSHITAETAGRRLARGSPPSLASSSASQLSAPSLKATCTTRHDSPDADLIEANLLWRQEMGGNITRVESENKVVILDSFDPLQAEEDEREVSVPAEILRKSRKFPRAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPAKAPPIPPPRRKRTVVLTESTVSSALAELATKTFGSSGSSAVDSGTATAPPDQLPGDGDSGSDVESYSSMPPLEGEPGDPDLSDGSWSTMSEEASEDVVCC
  
Inhibitor
Name:
BDBM50536240
Synonyms:
CHEMBL4543917
Type:
Small organic molecule
Emp. Form.:
C26H36N2O5S
Mol. Mass.:
488.65
SMILES:
C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCC(O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(38.52,-30.19,;37.66,-31.47,;38.33,-32.86,;37.48,-34.13,;35.94,-34.02,;35.26,-32.65,;36.12,-31.37,;35.08,-35.3,;35.76,-36.68,;33.55,-35.2,;32.87,-33.81,;31.33,-33.71,;30.47,-34.99,;30.65,-32.33,;31.51,-31.06,;30.84,-29.68,;29.3,-29.57,;28.63,-28.19,;28.44,-30.85,;29.12,-32.24,;32.69,-36.48,;31.15,-36.54,;30.73,-38.02,;32.01,-38.88,;33.22,-37.93,;34.55,-38.69,;34.55,-40.23,;35.88,-37.92,;29.28,-38.55,;27.83,-39.08,;26.38,-39.61,;25.2,-38.62,;26.12,-41.12,;24.73,-40.22,)|
Structure:
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