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BDBM50486097 CHEMBL2203875

SMILES: [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1

InChI Key: InChIKey=MWVCOSKHVKYOCV-OLKHSJSESA-N

Data: 2 KI

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 2 hits for monomerid = 50486097   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Genome polyprotein


(Hepacivirus C)
BDBM50486097
PNG
(CHEMBL2203875)
Show SMILES CCOc1cc2O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)O[C@@H]3CCC[C@H]3C\C=C\c3cc2c(cc3OC)n1)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C43H55N5O10S/c1-4-28-23-43(28,41(51)47-59(53,54)30-17-18-30)46-39(49)33-20-29-24-48(33)40(50)38(26-11-7-6-8-12-26)45-42(52)58-34-16-10-14-25(34)13-9-15-27-19-31-32(21-35(27)55-3)44-37(56-5-2)22-36(31)57-29/h4,9,15,19,21-22,25-26,28-30,33-34,38H,1,5-8,10-14,16-18,20,23-24H2,2-3H3,(H,45,52)(H,46,49)(H,47,51)/b15-9+/t25-,28-,29-,33+,34-,38+,43-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)
BDBM50486097
PNG
(CHEMBL2203875)
Show SMILES CCOc1cc2O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)O[C@@H]3CCC[C@H]3C\C=C\c3cc2c(cc3OC)n1)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C43H55N5O10S/c1-4-28-23-43(28,41(51)47-59(53,54)30-17-18-30)46-39(49)33-20-29-24-48(33)40(50)38(26-11-7-6-8-12-26)45-42(52)58-34-16-10-14-25(34)13-9-15-27-19-31-32(21-35(27)55-3)44-37(56-5-2)22-36(31)57-29/h4,9,15,19,21-22,25-26,28-30,33-34,38H,1,5-8,10-14,16-18,20,23-24H2,2-3H3,(H,45,52)(H,46,49)(H,47,51)/b15-9+/t25-,28-,29-,33+,34-,38+,43-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair