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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'NS3 serine protease (NS3)' and Ligand = 'BDBM204721'   
Target
(Institution)
LigandTarget
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
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM204721
PNG
(US9243002, 58 | US9243002, 59)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CC(CS(C)(=O)=O)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1F
Show InChI InChI=1/C35H29F3N4O6S2/c1-39-35(43)32-24-14-23(29(41(2)50(4,46)47)16-31(24)48-34(32)21-10-9-19(36)13-26(21)38)27-11-8-18-12-20(17-49(3,44)45)42-28-7-5-6-25(37)22(28)15-30(42)33(18)40-27/h5-11,13-16,20H,12,17H2,1-4H3,(H,39,43)
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 1.71n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...


US Patent US9243002 (2016)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM204721
PNG
(US9243002, 58 | US9243002, 59)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CC(CS(C)(=O)=O)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1F
Show InChI InChI=1/C35H29F3N4O6S2/c1-39-35(43)32-24-14-23(29(41(2)50(4,46)47)16-31(24)48-34(32)21-10-9-19(36)13-26(21)38)27-11-8-18-12-20(17-49(3,44)45)42-28-7-5-6-25(37)22(28)15-30(42)33(18)40-27/h5-11,13-16,20H,12,17H2,1-4H3,(H,39,43)
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 2.90n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...


US Patent US9243002 (2016)

More data for this
Ligand-Target Pair