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BDBM204716 US9243002, 56::US9243002, 57

InChI string: InChI=1/C35H30F2N4O6S2/c1-38-35(42)32-25-15-24(29(40(2)49(4,45)46)17-31(25)47-34(32)19-8-11-21(36)12-9-19)27-13-10-20-14-22(18-48(3,43)44)41-28-7-5-6-26(37)23(28)16-30(41)33(20)39-27/h5-13,15-17,22H,14,18H2,1-4H3,(H,38,42)

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)cc1

InChI Key: InChIKey=MLIGHPXPYMVVBG-UHFFFAOYNA-N

Data: 4 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 4 hits for monomerid = 204716   
Target
(Institution)
LigandTarget
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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM204716
PNG
(US9243002, 56 | US9243002, 57)
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)cc1
Show InChI InChI=1/C35H30F2N4O6S2/c1-38-35(42)32-25-15-24(29(40(2)49(4,45)46)17-31(25)47-34(32)19-8-11-21(36)12-9-19)27-13-10-20-14-22(18-48(3,43)44)41-28-7-5-6-26(37)23(28)16-30(41)33(20)39-27/h5-13,15-17,22H,14,18H2,1-4H3,(H,38,42)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 3.40n/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))
BDBM204716
PNG
(US9243002, 56 | US9243002, 57)
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)cc1
Show InChI InChI=1/C35H30F2N4O6S2/c1-38-35(42)32-25-15-24(29(40(2)49(4,45)46)17-31(25)47-34(32)19-8-11-21(36)12-9-19)27-13-10-20-14-22(18-48(3,43)44)41-28-7-5-6-26(37)23(28)16-30(41)33(20)39-27/h5-13,15-17,22H,14,18H2,1-4H3,(H,38,42)
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 3.39n/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))
BDBM204716
PNG
(US9243002, 56 | US9243002, 57)
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)cc1
Show InChI InChI=1/C35H30F2N4O6S2/c1-38-35(42)32-25-15-24(29(40(2)49(4,45)46)17-31(25)47-34(32)19-8-11-21(36)12-9-19)27-13-10-20-14-22(18-48(3,43)44)41-28-7-5-6-26(37)23(28)16-30(41)33(20)39-27/h5-13,15-17,22H,14,18H2,1-4H3,(H,38,42)
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 2.00n/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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM204716
PNG
(US9243002, 56 | US9243002, 57)
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)cc1
Show InChI InChI=1/C35H30F2N4O6S2/c1-38-35(42)32-25-15-24(29(40(2)49(4,45)46)17-31(25)47-34(32)19-8-11-21(36)12-9-19)27-13-10-20-14-22(18-48(3,43)44)41-28-7-5-6-26(37)23(28)16-30(41)33(20)39-27/h5-13,15-17,22H,14,18H2,1-4H3,(H,38,42)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 8.16n/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