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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Nonstructural protein NS3-4A' and Ligand = 'BDBM50037451'   
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
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037451
PNG
(CHEMBL3356714)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1 |r,t:23|
Show InChI InChI=1/C43H50N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h6,8,11-13,15-16,18-21,23-26,28,34,37H,5,7,9-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/b8-6+/t34-,37?/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Bioorg Med Chem 22: 6595-615 (2015)


Article DOI: 10.1016/j.bmc.2014.10.010
BindingDB Entry DOI: 10.7270/Q2GX4D50
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037451
PNG
(CHEMBL3356714)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1 |r,t:23|
Show InChI InChI=1/C43H50N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h6,8,11-13,15-16,18-21,23-26,28,34,37H,5,7,9-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/b8-6+/t34-,37?/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Bioorg Med Chem 22: 6595-615 (2015)


Article DOI: 10.1016/j.bmc.2014.10.010
BindingDB Entry DOI: 10.7270/Q2GX4D50
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037451
PNG
(CHEMBL3356714)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1 |r,t:23|
Show InChI InChI=1/C43H50N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h6,8,11-13,15-16,18-21,23-26,28,34,37H,5,7,9-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/b8-6+/t34-,37?/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3/4A protease A156T mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Bioorg Med Chem 22: 6595-615 (2015)


Article DOI: 10.1016/j.bmc.2014.10.010
BindingDB Entry DOI: 10.7270/Q2GX4D50
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037451
PNG
(CHEMBL3356714)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1 |r,t:23|
Show InChI InChI=1/C43H50N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h6,8,11-13,15-16,18-21,23-26,28,34,37H,5,7,9-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/b8-6+/t34-,37?/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3/4A protease R155K mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Bioorg Med Chem 22: 6595-615 (2015)


Article DOI: 10.1016/j.bmc.2014.10.010
BindingDB Entry DOI: 10.7270/Q2GX4D50
More data for this
Ligand-Target Pair
Nonstructural protein NS3-4A


(Hepatitis C virus)
BDBM50037451
PNG
(CHEMBL3356714)
Show SMILES COc1cc(Oc2ccc(cc2)C2NC(=O)[C@@H](CCCCC\C=C\CCCS(=O)(=O)NC(=O)c3ccccc3NC2=O)NC(=O)OC(C)(C)C)nc(n1)-c1ccccc1 |r,t:23|
Show InChI InChI=1/C43H50N6O9S/c1-43(2,3)58-42(53)45-34-22-14-9-7-5-6-8-10-17-27-59(54,55)49-39(50)32-20-15-16-21-33(32)44-41(52)37(48-40(34)51)29-23-25-31(26-24-29)57-36-28-35(56-4)46-38(47-36)30-18-12-11-13-19-30/h6,8,11-13,15-16,18-21,23-26,28,34,37H,5,7,9-10,14,17,22,27H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)(H,49,50)/b8-6+/t34-,37?/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3/4A protease D168V mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay


Bioorg Med Chem 22: 6595-615 (2015)


Article DOI: 10.1016/j.bmc.2014.10.010
BindingDB Entry DOI: 10.7270/Q2GX4D50
More data for this
Ligand-Target Pair