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PubMed code 11844690

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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
Genome polyprotein


(Hepatitis C virus)		BDBM50109999
PNG
((S)-4-[(S)-3-Carboxy-2-(3-carboxy-propionylamino)-...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(=O)N[C@@H](CC)c1ccccc1
Show InChI InChI=1S/C51H73N7O14/c1-9-11-21-34(43(66)49(71)53-33(10-2)31-18-13-12-14-19-31)54-46(68)36(26-29(3)4)57-50(72)44(51(6,7)8)58-48(70)37(27-32-20-16-15-17-30(32)5)56-45(67)35(22-24-40(60)61)55-47(69)38(28-42(64)65)52-39(59)23-25-41(62)63/h12-20,29,33-38,44H,9-11,21-28H2,1-8H3,(H,52,59)(H,53,71)(H,54,68)(H,55,69)(H,56,67)(H,57,72)(H,58,70)(H,60,61)(H,62,63)(H,64,65)/t33-,34-,35-,36-,37-,38-,44+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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UniChem

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PubMed
n/an/a 11n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase

Bioorg Med Chem Lett 12: 641-3 (2002)


BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50110000
PNG
((S)-N-[(S)-1-((S)-1-{(S)-1-[(S)-1-((S)-1-Aminooxal...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(C)(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C42H65N7O12/c1-10-11-16-26(34(55)36(43)56)45-37(57)27(19-22(2)3)47-41(61)35(42(7,8)9)49-39(59)28(20-25-15-13-12-14-24(25)6)46-40(60)33(23(4)5)48-38(58)29(21-32(53)54)44-30(50)17-18-31(51)52/h12-15,22-23,26-29,33,35H,10-11,16-21H2,1-9H3,(H2,43,56)(H,44,50)(H,45,57)(H,46,60)(H,47,61)(H,48,58)(H,49,59)(H,51,52)(H,53,54)/t26-,27-,28-,29-,33-,35+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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PC cid
PC sid
UniChem

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n/an/a 20n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase

Bioorg Med Chem Lett 12: 641-3 (2002)


BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50109998
PNG
((S)-N-[(S)-1-((S)-1-{(S)-1-[(S)-1-((S)-1-Aminooxal...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C47H67N7O13/c1-8-9-19-31(39(60)41(48)61)50-42(62)32(22-27(2)3)52-46(66)40(47(5,6)7)54-44(64)33(23-30-18-14-13-15-28(30)4)51-45(65)35(26-67-25-29-16-11-10-12-17-29)53-43(63)34(24-38(58)59)49-36(55)20-21-37(56)57/h10-18,27,31-35,40H,8-9,19-26H2,1-7H3,(H2,48,61)(H,49,55)(H,50,62)(H,51,65)(H,52,66)(H,53,63)(H,54,64)(H,56,57)(H,58,59)/t31-,32-,33-,34-,35-,40+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 29n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase

Bioorg Med Chem Lett 12: 641-3 (2002)


BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50110003
PNG
((S)-4-((S)-1-{(S)-1-[(S)-1-((S)-1-Aminooxalyl-pent...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C49H68N8O12/c1-8-9-17-33(41(63)43(50)64)53-45(66)35(23-27(2)3)56-48(69)42(49(5,6)7)57-47(68)37(24-29-15-11-10-14-28(29)4)55-44(65)34(19-21-39(59)60)54-46(67)36(52-38(58)20-22-40(61)62)25-30-26-51-32-18-13-12-16-31(30)32/h10-16,18,26-27,33-37,42,51H,8-9,17,19-25H2,1-7H3,(H2,50,64)(H,52,58)(H,53,66)(H,54,67)(H,55,65)(H,56,69)(H,57,68)(H,59,60)(H,61,62)/t33-,34-,35-,36-,37-,42+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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PC cid
PC sid
UniChem

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PubMed
n/an/a 41n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase

Bioorg Med Chem Lett 12: 641-3 (2002)


BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50110002
PNG
((S)-4-[(S)-1-({[(S)-1-((S)-1-Aminooxalyl-pentylcar...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)c1ccccc1)C(=O)C(N)=O
Show InChI InChI=1S/C44H59N7O14/c1-5-6-16-28(38(59)39(45)60)47-41(62)30(21-24(2)3)50-44(65)37(26-13-8-7-9-14-26)51-43(64)31(22-27-15-11-10-12-25(27)4)49-40(61)29(17-19-34(53)54)48-42(63)32(23-36(57)58)46-33(52)18-20-35(55)56/h7-15,24,28-32,37H,5-6,16-23H2,1-4H3,(H2,45,60)(H,46,52)(H,47,62)(H,48,63)(H,49,61)(H,50,65)(H,51,64)(H,53,54)(H,55,56)(H,57,58)/t28-,29-,30-,31-,32-,37-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/a 42n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase

Bioorg Med Chem Lett 12: 641-3 (2002)


BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50110001
PNG
((S)-4-((S)-1-{(S)-1-[(S)-1-((S)-1-Aminooxalyl-pent...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc2ccccc2c1)C(C)(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C50H67N7O12/c1-8-9-18-34(42(63)44(51)64)53-46(66)36(23-28(2)3)56-49(69)43(50(5,6)7)57-48(68)37(26-32-16-11-10-14-29(32)4)55-45(65)35(21-22-40(59)60)54-47(67)38(27-41(61)62)52-39(58)25-30-19-20-31-15-12-13-17-33(31)24-30/h10-17,19-20,24,28,34-38,43H,8-9,18,21-23,25-27H2,1-7H3,(H2,51,64)(H,52,58)(H,53,66)(H,54,67)(H,55,65)(H,56,69)(H,57,68)(H,59,60)(H,61,62)/t34-,35-,36-,37-,38-,43+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 90n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase

Bioorg Med Chem Lett 12: 641-3 (2002)


BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50109997
PNG
((S)-4-[(S)-1-{(S)-1-[(S)-1-((S)-1-Aminooxalyl-pent...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C48H67N7O15/c1-7-8-14-31(40(63)42(49)64)51-44(66)33(23-27(2)3)54-47(69)41(48(4,5)6)55-46(68)34(24-28-15-17-30(18-16-28)70-26-29-12-10-9-11-13-29)53-43(65)32(19-21-37(57)58)52-45(67)35(25-39(61)62)50-36(56)20-22-38(59)60/h9-13,15-18,27,31-35,41H,7-8,14,19-26H2,1-6H3,(H2,49,64)(H,50,56)(H,51,66)(H,52,67)(H,53,65)(H,54,69)(H,55,68)(H,57,58)(H,59,60)(H,61,62)/t31-,32-,33-,34-,35-,41+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 110n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase

Bioorg Med Chem Lett 12: 641-3 (2002)


BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50109996
PNG
((S)-4-((S)-1-{(S)-1-[(S)-1-((S)-1-Aminooxalyl-pent...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccsc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C43H59N7O14S/c1-6-7-12-26(35(58)37(44)59)46-39(61)28(19-24-17-18-65-22-24)49-42(64)36(43(3,4)5)50-41(63)29(20-25-11-9-8-10-23(25)2)48-38(60)27(13-15-32(52)53)47-40(62)30(21-34(56)57)45-31(51)14-16-33(54)55/h8-11,17-18,22,26-30,36H,6-7,12-16,19-21H2,1-5H3,(H2,44,59)(H,45,51)(H,46,61)(H,47,62)(H,48,60)(H,49,64)(H,50,63)(H,52,53)(H,54,55)(H,56,57)/t26-,27-,28-,29-,30-,36+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 130n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Hepatitis C virus NS3 proteinase

Bioorg Med Chem Lett 12: 641-3 (2002)


BindingDB Entry DOI: 10.7270/Q2SN089N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%