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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50013511   
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131393
PNG
((R)-1-{[(R)-1-((S)-2-tert-Butoxycarbonylamino-3,3-...)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C38H46N4O8/c1-9-23-20-38(23,34(45)46)41-32(43)29-18-25(21-42(29)33(44)31(36(2,3)4)40-35(47)50-37(5,6)7)49-30-19-27(22-13-11-10-12-14-22)39-28-17-24(48-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t23?,25-,29?,31-,38-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
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PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 25n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131396
PNG
(4-[2-(2-{[(2S,4R)-1-((S)-2-tert-Butoxycarbonylamin...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc3c(F)cc(cc3F)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C45H51F4N5O9/c1-44(2,3)38(53-43(60)63-45(4,5)6)41(57)54-23-27(62-36-21-32(24-11-9-8-10-12-24)51-33-19-26(61-7)13-14-29(33)36)20-35(54)40(56)52-34(22-37(48)49)39(55)50-16-15-28-30(46)17-25(42(58)59)18-31(28)47/h8-14,17-19,21,27,34-35,37-38H,15-16,20,22-23H2,1-7H3,(H,50,55)(H,52,56)(H,53,60)(H,58,59)/t27-,34?,35+,38-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 54n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131397
PNG
(2-{[(R)-1-((S)-2-tert-Butoxycarbonylamino-3,3-dime...)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(F)F)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C36H44F2N4O8/c1-35(2,3)30(41-34(47)50-36(4,5)6)32(44)42-19-22(16-27(42)31(43)40-26(33(45)46)18-29(37)38)49-28-17-24(20-11-9-8-10-12-20)39-25-15-21(48-7)13-14-23(25)28/h8-15,17,22,26-27,29-30H,16,18-19H2,1-7H3,(H,40,43)(H,41,47)(H,45,46)/t22-,26?,27?,30-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 180n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131392
PNG
((R)-1-{[(R)-1-((S)-2-tert-Butoxycarbonylamino-3,3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@]1(CC1C=C)C(O)=O)Oc1ccnc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H40N4O7/c1-8-18-16-31(18,27(38)39)34-25(36)22-15-19(41-23-13-14-32-21-12-10-9-11-20(21)23)17-35(22)26(37)24(29(2,3)4)33-28(40)42-30(5,6)7/h8-14,18-19,22,24H,1,15-17H2,2-7H3,(H,33,40)(H,34,36)(H,38,39)/t18?,19-,22?,24-,31-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 330n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131395
PNG
(4-[2-(4,4-Difluoro-2-{[(2S,4R)-1-((S)-2-isobutoxyc...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)NC(CC(F)F)C(=O)NCCc3ccc(cc3)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C44H51F2N5O9/c1-25(2)24-59-44(57)50-39(26(3)4)42(54)51-23-31(60-37-21-33(28-9-7-6-8-10-28)48-34-19-30(58-5)15-16-32(34)37)20-36(51)41(53)49-35(22-38(45)46)40(52)47-18-17-27-11-13-29(14-12-27)43(55)56/h6-16,19,21,25-26,31,35-36,38-39H,17-18,20,22-24H2,1-5H3,(H,47,52)(H,49,53)(H,50,57)(H,55,56)/t31-,35?,36+,39+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 400n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131392
PNG
((R)-1-{[(R)-1-((S)-2-tert-Butoxycarbonylamino-3,3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@]1(CC1C=C)C(O)=O)Oc1ccnc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H40N4O7/c1-8-18-16-31(18,27(38)39)34-25(36)22-15-19(41-23-13-14-32-21-12-10-9-11-20(21)23)17-35(22)26(37)24(29(2,3)4)33-28(40)42-30(5,6)7/h8-14,18-19,22,24H,1,15-17H2,2-7H3,(H,33,40)(H,34,36)(H,38,39)/t18?,19-,22?,24-,31-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<500n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131394
PNG
(4-[2-(4,4-Difluoro-2-{[(2S,4R)-1-((S)-2-hydroxy-3-...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](O)C(C)C)C(=O)NC(CC(F)F)C(=O)NCCc3ccc(cc3)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C39H42F2N4O8/c1-22(2)35(46)38(49)45-21-27(53-33-19-29(24-7-5-4-6-8-24)43-30-17-26(52-3)13-14-28(30)33)18-32(45)37(48)44-31(20-34(40)41)36(47)42-16-15-23-9-11-25(12-10-23)39(50)51/h4-14,17,19,22,27,31-32,34-35,46H,15-16,18,20-21H2,1-3H3,(H,42,47)(H,44,48)(H,50,51)/t27-,31?,32+,35+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131398
PNG
(4-[2-(2-{[(2S,4R)-1-Acetyl-4-(7-methoxy-2-phenyl-q...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(C)=O)C(=O)NC(CC(F)F)C(=O)NCCc3c(F)cc(cc3F)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C36H34F4N4O7/c1-19(45)44-18-23(51-32-16-28(20-6-4-3-5-7-20)42-29-14-22(50-2)8-9-25(29)32)15-31(44)35(47)43-30(17-33(39)40)34(46)41-11-10-24-26(37)12-21(36(48)49)13-27(24)38/h3-9,12-14,16,23,30-31,33H,10-11,15,17-18H2,1-2H3,(H,41,46)(H,43,47)(H,48,49)/t23-,30?,31+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.82E+7n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair