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BDBM50536246 CHEMBL4537175

SMILES: C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCCCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C

InChI Key: InChIKey=XXSHRTPBFXBXEX-WGSAOQKQSA-N

Data: 1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50536246   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50536246
PNG
(CHEMBL4537175)
Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCCCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(16.32,-16.17,;15.46,-17.45,;16.14,-18.83,;15.28,-20.11,;13.74,-19.99,;13.06,-18.62,;13.93,-17.34,;12.89,-21.27,;13.57,-22.66,;11.35,-21.17,;10.67,-19.79,;9.13,-19.69,;8.28,-20.97,;8.45,-18.31,;9.31,-17.03,;8.63,-15.65,;7.1,-15.54,;6.24,-16.82,;6.91,-18.21,;10.49,-22.45,;8.96,-22.52,;8.53,-23.99,;9.81,-24.85,;11.03,-23.9,;12.35,-24.67,;12.35,-26.21,;13.69,-23.9,;7.09,-24.52,;5.63,-25.05,;4.19,-25.58,;3.01,-24.6,;3.92,-27.1,;2.53,-26.2,)|
Show InChI InChI=1S/C26H36N2O4S/c1-18-8-10-19(11-9-18)24(30)28(17-22(29)27-14-6-5-7-15-27)21-16-20(12-13-26(2,3)4)33-23(21)25(31)32/h16,18-19H,5-11,14-15,17H2,1-4H3,(H,31,32)/t18-,19-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 67n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla...

J Med Chem 59: 6293-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00541
More data for this
Ligand-Target Pair