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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 1545   
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
Falcipain-2


(Plasmodium falciparum)
BDBM12041
PNG
((2S)-2-({5-[(diaminomethylidene)amino]-1-oxopentan...)
Show SMILES CC(C)C[C@H](NC(CCCNC(N)=N)C=O)C(=O)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)18(29)26-19(30)17(10-13(3)4)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17,25H,6-10H2,1-5H3,(H,24,28)(H4,21,22,23)(H,26,29,30)/t15?,16-,17-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.80n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM12042
PNG
((2R,3R)-3-{[(1S)-1-[(4-carbamimidamidobutyl)carbam...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#8]-[#6@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10+,11+/m0/s1
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KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 58n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM12037
PNG
(3-(4-chlorophenyl)-1-{4-[(2E)-3-(3,4,5-trimethoxyp...)
Show SMILES COc1cc(\C=C\C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc(OC)c1OC
Show InChI InChI=1S/C25H23ClN2O5/c1-31-22-14-16(15-23(32-2)24(22)33-3)4-13-21(29)17-5-9-19(10-6-17)27-25(30)28-20-11-7-18(26)8-12-20/h4-15H,1-3H3,(H2,27,28,30)/b13-4+
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PC cid
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UniChem
Article
PubMed
n/an/a 1.80E+3n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM12032
PNG
(1-{4-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl...)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(cc2)C(=O)\C=C\c2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C23H17ClN2O4/c24-17-5-9-19(10-6-17)26-23(28)25-18-7-3-16(4-8-18)20(27)11-1-15-2-12-21-22(13-15)30-14-29-21/h1-13H,14H2,(H2,25,26,28)/b11-1+
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.50E+3n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM12035
PNG
(3-(4-chlorophenyl)-1-{4-[(2E)-3-(2,4-dichloropheny...)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(cc2)C(=O)\C=C\c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C22H15Cl3N2O2/c23-16-6-10-19(11-7-16)27-22(29)26-18-8-2-15(3-9-18)21(28)12-4-14-1-5-17(24)13-20(14)25/h1-13H,(H2,26,27,29)/b12-4+
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PC cid
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UniChem
Article
PubMed
n/an/a 2.50E+3n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM12036
PNG
(3-(4-chlorophenyl)-1-{4-[(2E)-3-(2,4-difluoropheny...)
Show SMILES Fc1ccc(\C=C\C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c(F)c1
Show InChI InChI=1S/C22H15ClF2N2O2/c23-16-5-10-19(11-6-16)27-22(29)26-18-8-2-15(3-9-18)21(28)12-4-14-1-7-17(24)13-20(14)25/h1-13H,(H2,26,27,29)/b12-4+
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.60E+3n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM12034
PNG
(3-(4-chlorophenyl)-1-{4-[(2E)-3-(4-chlorophenyl)pr...)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(cc2)C(=O)\C=C\c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C22H16Cl2N2O2/c23-17-6-1-15(2-7-17)3-14-21(27)16-4-10-19(11-5-16)25-22(28)26-20-12-8-18(24)9-13-20/h1-14H,(H2,25,26,28)/b14-3+
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.60E+3n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM12039
PNG
(3-(4-chlorophenyl)-1-{4-[(2E)-3-(pyridin-3-yl)prop...)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(cc2)C(=O)\C=C\c2cccnc2)cc1
Show InChI InChI=1S/C21H16ClN3O2/c22-17-6-10-19(11-7-17)25-21(27)24-18-8-4-16(5-9-18)20(26)12-3-15-2-1-13-23-14-15/h1-14H,(H2,24,25,27)/b12-3+
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40E+3n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM12038
PNG
(3-(4-chlorophenyl)-1-{4-[(2E)-3-phenylprop-2-enoyl...)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(cc2)C(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C22H17ClN2O2/c23-18-9-13-20(14-10-18)25-22(27)24-19-11-7-17(8-12-19)21(26)15-6-16-4-2-1-3-5-16/h1-15H,(H2,24,25,27)/b15-6+
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.80E+3n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM12040
PNG
(3-(4-methoxyphenyl)-1-{4-[(2E)-3-(pyridin-3-yl)pro...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(cc2)C(=O)\C=C\c2cccnc2)cc1
Show InChI InChI=1S/C22H19N3O3/c1-28-20-11-9-19(10-12-20)25-22(27)24-18-7-5-17(6-8-18)21(26)13-4-16-3-2-14-23-15-16/h2-15H,1H3,(H2,24,25,27)/b13-4+
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.25E+4n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair