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Target
RNA-directed RNA polymerase
Ligand
BDBM50536235
Substrate
n/a
Meas. Tech.
ChEMBL_1933153 (CHEMBL4478805)
EC50
30±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:
BDBM50536235
Synonyms:
Lomibuvir | VX-222
Type:
Small organic molecule
Emp. Form.:
C25H35NO4S
Mol. Mass.:
445.615
SMILES:
C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:4.7,10.10,wD:1.0,13.14,(11.71,-9.32,;12.03,-7.81,;13.5,-7.34,;13.82,-5.83,;12.67,-4.8,;11.21,-5.28,;10.89,-6.78,;12.99,-3.3,;14.46,-2.82,;11.85,-2.27,;12.17,-.76,;11.02,.27,;11.34,1.78,;12.81,2.25,;13.13,3.76,;13.95,1.22,;13.63,-.28,;10.38,-2.74,;9.91,-4.21,;8.37,-4.21,;7.89,-2.74,;9.14,-1.84,;9.14,-.3,;10.47,.47,;7.8,.47,;7.46,-5.45,;6.56,-6.7,;5.65,-7.94,;4.75,-9.19,;4.41,-7.04,;6.9,-8.85,)|
Structure:
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