BindingDB logo
myBDB logout

PubMed code 23023261

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Genome polyprotein [1658-1692]


(Hepatitis C virus)		BDBM92629
PNG
((3S)-3-{[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl...)
Show SMILES CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F |r|
Show InChI InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/t12-,16+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 100 62n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...

Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
Genome polyprotein [1658-1692]


(Hepatitis C virus)		BDBM92628
PNG
((1R)-1-(2,4-difluoro-3-phenoxyphenyl)propan-1-amin...)
Show SMILES CC[C@@H](N)c1ccc(Cl)c(Oc2ccccc2)c1F |r|
Show InChI InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/t13-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...

Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
Genome polyprotein [1658-1692]


(Hepatitis C virus)		BDBM92627
PNG
((2,4-difluoro-3-phenoxyphenyl)methanamine, 3)
Show SMILES NCc1ccc(F)c(Oc2ccccc2)c1F
Show InChI InChI=1S/C13H11F2NO/c14-11-7-6-9(8-16)12(15)13(11)17-10-4-2-1-3-5-10/h1-7H,8,16H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+4 2.90E+4n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...

Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
Genome polyprotein [1658-1692]


(Hepatitis C virus)		BDBM50271275
PNG
(1H-Indazol-7-amine | 1H-indazol-7-amine, 1 | CHEMB...)
Show SMILES Nc1cccc2cn[nH]c12
Show InChI InChI=1S/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
n/an/a>5.00E+6n/an/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...

Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein [1658-1692]


(Hepatitis C virus)		BDBM92630
PNG
((3S)-N-(2-aminoethyl)-3-{[(1R)-1-(4-chloro-2-fluor...)
Show SMILES CC[C@@H](N[C@@H](C)CC(=O)NCCN)c1ccc(Cl)c(Oc2ccccc2)c1F |r|
Show InChI InChI=1S/C21H27ClFN3O2/c1-3-18(26-14(2)13-19(27)25-12-11-24)16-9-10-17(22)21(20(16)23)28-15-7-5-4-6-8-15/h4-10,14,18,26H,3,11-13,24H2,1-2H3,(H,25,27)/t14-,18+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 22n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...

Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
Genome polyprotein [1658-1692]


(Hepatitis C virus)		BDBM92631
PNG
((3R)-3-{[(1S)-1-(4-chloro-2-fluoro-3-phenoxyphenyl...)
Show SMILES CC[C@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F |r|
Show InChI InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/t12-,16+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 2.40E+4n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...

Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%