Reaction Details Report a problem with these data
Target
Nonstructural protein 5A
Ligand
BDBM50536238
Substrate
n/a
Meas. Tech.
ChEMBL_1933142 (CHEMBL4478794)
EC50
16±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:
BDBM50536238
Synonyms:
CHEMBL4513308
Type:
Small organic molecule
Emp. Form.:
C25H36N2O4S
Mol. Mass.:
460.64
SMILES:
CC[C@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:9.9,wD:6.5,2.1,(31.21,-2.59,;31.89,-3.98,;31.04,-5.26,;31.72,-6.64,;33.26,-6.74,;33.94,-8.12,;34.11,-5.46,;35.65,-5.57,;36.51,-4.3,;35.83,-2.91,;36.69,-1.64,;34.29,-2.81,;33.43,-4.09,;30.86,-7.92,;29.33,-7.98,;28.9,-9.46,;30.18,-10.32,;31.39,-9.37,;32.72,-10.13,;32.72,-11.67,;34.05,-9.37,;27.46,-9.99,;26,-10.52,;24.56,-11.05,;23.38,-10.06,;24.29,-12.56,;22.9,-11.66,;29.5,-5.15,;28.65,-6.43,;28.82,-3.77,;29.68,-2.49,;27.28,-3.67,)|
Structure:
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