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PubMed code 26367391

Compile data set for download or QSAR
Found 6 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


(West Nile virus)		BDBM50127623
PNG
(CHEMBL3628260)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H38N6O4/c32-18-8-7-13-25(30(40)37-27(28(34)38)23-9-3-1-4-10-23)35-31(41)26(19-21-14-16-22(20-33)17-15-21)36-29(39)24-11-5-2-6-12-24/h1-6,9-12,14-17,25-27H,7-8,13,18-20,32-33H2,(H2,34,38)(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)-Tyr substrate a...

J Med Chem 58: 7719-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00612
BindingDB Entry DOI: 10.7270/Q2SB47K7
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)		BDBM50127569
PNG
(CHEMBL3628271)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1cccc(NC(N)=N)c1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H38N8O4/c32-17-8-7-16-24(29(42)39-26(27(33)40)21-11-3-1-4-12-21)37-30(43)25(38-28(41)22-13-5-2-6-14-22)19-20-10-9-15-23(18-20)36-31(34)35/h1-6,9-15,18,24-26H,7-8,16-17,19,32H2,(H2,33,40)(H,37,43)(H,38,41)(H,39,42)(H4,34,35,36)/t24-,25-,26-/m0/s1
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n/an/a 2.48E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)-Tyr substrate a...

J Med Chem 58: 7719-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00612
BindingDB Entry DOI: 10.7270/Q2SB47K7
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)		BDBM50127568
PNG
(CHEMBL3628265)
Show SMILES CC(=O)Nc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C32H38N6O5/c1-21(39)35-25-17-15-22(16-18-25)20-27(37-30(41)24-12-6-3-7-13-24)32(43)36-26(14-8-9-19-33)31(42)38-28(29(34)40)23-10-4-2-5-11-23/h2-7,10-13,15-18,26-28H,8-9,14,19-20,33H2,1H3,(H2,34,40)(H,35,39)(H,36,43)(H,37,41)(H,38,42)/t26-,27-,28-/m0/s1
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n/an/a 3.85E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)-Tyr substrate a...

J Med Chem 58: 7719-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00612
BindingDB Entry DOI: 10.7270/Q2SB47K7
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50127570
PNG
(CHEMBL3628279)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1cccc(c1)C(N)=N)NC(=O)CCc1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C33H41N7O4/c34-19-8-7-16-26(32(43)40-29(31(37)42)24-13-5-2-6-14-24)39-33(44)27(21-23-12-9-15-25(20-23)30(35)36)38-28(41)18-17-22-10-3-1-4-11-22/h1-6,9-15,20,26-27,29H,7-8,16-19,21,34H2,(H3,35,36)(H2,37,42)(H,38,41)(H,39,44)(H,40,43)/t26-,27-,29-/m0/s1
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n/an/a 4.59E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin preincubated with protein for 15 mins followed by boc-Val-Pro-Arg-AMC substrate addition measured after 10 mins by conti...

J Med Chem 58: 7719-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00612
BindingDB Entry DOI: 10.7270/Q2SB47K7
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50127571
PNG
(CHEMBL3628272)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)c1cccc(NC(N)=N)c1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H36N8O4/c31-17-8-7-16-23(28(41)37-24(26(32)39)19-10-3-1-4-11-19)36-29(42)25(38-27(40)20-12-5-2-6-13-20)21-14-9-15-22(18-21)35-30(33)34/h1-6,9-15,18,23-25H,7-8,16-17,31H2,(H2,32,39)(H,36,42)(H,37,41)(H,38,40)(H4,33,34,35)/t23-,24-,25-/m0/s1
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n/an/a 7.10E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin) preincubated with protein for 15 mins followed by boc-Val-Pro-Arg-AMC substrate addition measured by continuou...

J Med Chem 58: 7719-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00612
BindingDB Entry DOI: 10.7270/Q2SB47K7
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50127569
PNG
(CHEMBL3628271)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1cccc(NC(N)=N)c1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H38N8O4/c32-17-8-7-16-24(29(42)39-26(27(33)40)21-11-3-1-4-12-21)37-30(43)25(38-28(41)22-13-5-2-6-14-22)19-20-10-9-15-23(18-20)36-31(34)35/h1-6,9-15,18,24-26H,7-8,16-17,19,32H2,(H2,33,40)(H,37,43)(H,38,41)(H,39,42)(H4,34,35,36)/t24-,25-,26-/m0/s1
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PubMed
n/an/a 1.82E+4n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin) preincubated with protein for 15 mins followed by boc-Val-Pro-Arg-AMC substrate addition measured by continuou...

J Med Chem 58: 7719-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00612
BindingDB Entry DOI: 10.7270/Q2SB47K7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%