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BDBM50461556 CHEMBL4225149

SMILES: COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N3CCN(CC3)c3ncccn3)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1

InChI Key: InChIKey=ZRQUXAFGWKDGRE-RYPDPAJDSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50461556   
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461556
PNG
(CHEMBL4225149)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N3CCN(CC3)c3ncccn3)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C45H60N10O9S/c1-9-28-25-45(28,40(59)52-65(61,62)31-12-13-31)51-36(56)33-24-30(64-37-32-14-11-29(63-8)23-27(32)15-18-46-37)26-55(33)39(58)35(44(5,6)7)50-42(60)49-34(43(2,3)4)38(57)53-19-21-54(22-20-53)41-47-16-10-17-48-41/h9-11,14-18,23,28,30-31,33-35H,1,12-13,19-22,24-26H2,2-8H3,(H,51,56)(H,52,59)(H2,49,50,60)/t28-,30-,33+,34-,35-,45-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.270n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461556
PNG
(CHEMBL4225149)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N3CCN(CC3)c3ncccn3)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C45H60N10O9S/c1-9-28-25-45(28,40(59)52-65(61,62)31-12-13-31)51-36(56)33-24-30(64-37-32-14-11-29(63-8)23-27(32)15-18-46-37)26-55(33)39(58)35(44(5,6)7)50-42(60)49-34(43(2,3)4)38(57)53-19-21-54(22-20-53)41-47-16-10-17-48-41/h9-11,14-18,23,28,30-31,33-35H,1,12-13,19-22,24-26H2,2-8H3,(H,51,56)(H,52,59)(H2,49,50,60)/t28-,30-,33+,34-,35-,45-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461556
PNG
(CHEMBL4225149)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N3CCN(CC3)c3ncccn3)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C45H60N10O9S/c1-9-28-25-45(28,40(59)52-65(61,62)31-12-13-31)51-36(56)33-24-30(64-37-32-14-11-29(63-8)23-27(32)15-18-46-37)26-55(33)39(58)35(44(5,6)7)50-42(60)49-34(43(2,3)4)38(57)53-19-21-54(22-20-53)41-47-16-10-17-48-41/h9-11,14-18,23,28,30-31,33-35H,1,12-13,19-22,24-26H2,2-8H3,(H,51,56)(H,52,59)(H2,49,50,60)/t28-,30-,33+,34-,35-,45-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair