Reaction Details Report a problem with these data
Target
Genome polyprotein/Non-structural protein 4A
Ligand
BDBM50287648
Substrate
n/a
Meas. Tech.
ChEMBL_1729747 (CHEMBL4145025)
IC50
6.0±n/a nM
Citation
 Zheng, B; D'Andrea, SV; Sun, LQ; Wang, AX; Chen, Y; Hrnciar, P; Friborg, J; Falk, P; Hernandez, D; Yu, F; Sheaffer, AK; Knipe, JO; Mosure, K; Rajamani, R; Good, AC; Kish, K; Tredup, J; Klei, HE; Paruchuri, M; Ng, A; Gao, Q; Rampulla, RA; Mathur, A; Meanwell, NA; McPhee, F; Scola, PM Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor. ACS Med Chem Lett 9:143-148 (2018) [PubMed]  Article 
Target
Name:
Genome polyprotein/Non-structural protein 4A
Synonyms:
Hepatitis C virus serine protease, NS3/NS4A
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1969955
Components:
This complex has 2 components.
Component 1
Name:
Non-structural protein 4A
Synonyms:
Hepatitis C virus NS4A protein | Hepatitis C virus serine protease, NS3/NS4A | Non-structural protein 4A
Type:
PROTEIN
Mol. Mass.:
5762.65
Organism:
Hepatitis C virus
Description:
ChEMBL_305334
Residue:
54
Sequence:
STWVLLGGVLAALAAYCLSVGCVVIVGYIELGGKPALVPDKEVCYQQYDEMEEC
  
Component 2
Name:
Genome polyprotein
Synonyms:
Hepatitis C virus NS3 protease/helicase | Hepatitis C virus serine protease, NS3/NS4A
Type:
Protein
Mol. Mass.:
67067.41
Organism:
Hepatitis C virus
Description:
A3EZI9
Residue:
631
Sequence:
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTAAQTFLATCINGVCWTVYHGAGTRTIASSKGPVIQMYTNVDQDLVGWPAPQGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDGRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVEGLETTMRSPVFSDNSSPPAVPQSYQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLTVLATATPPGSVTVPHPNIEEVALSTTGEIPFYGKAIPLEAIKGGRHLIFCHSKKKCDELAAKLVALGVNAVAYYRGLDVSVIPASGDVVVVATDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENLPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEITLTHPITKYIMTCMSADLEVVT
  
Inhibitor
Name:
BDBM50287648
Synonyms:
CHEMBL3895075
Type:
Small organic molecule
Emp. Form.:
C36H48ClN5O9S
Mol. Mass.:
762.312
SMILES:
COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C2CC2)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Structure:
Search PDB for entries with ligand similarity: