Reaction Details Report a problem with these data
Target
RNA-directed RNA polymerase
Ligand
BDBM50536234
Substrate
n/a
Meas. Tech.
ChEMBL_1933154 (CHEMBL4478806)
EC50
280±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:
RNA-directed RNA polymerase
Synonyms:
2.7.7.48 | NS5b | RNA-directed RNA polymerase
Type:
PROTEIN
Mol. Mass.:
65779.30
Organism:
Hepacivirus C
Description:
ChEMBL_118447
Residue:
591
Sequence:
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVCGDDLVVICESAGTQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRARPRWFMWCLLLLSVGVGIYLLPNR
  
Inhibitor
Name:
BDBM50536234
Synonyms:
CHEMBL4580214
Type:
Small organic molecule
Emp. Form.:
C25H34N2O5S
Mol. Mass.:
474.613
SMILES:
C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)|
Structure:
Search PDB for entries with ligand similarity: