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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50031936   
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
Cysteine protease


(Trypanosoma brucei rhodesiense)
BDBM50321811
PNG
((4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid ...)
Show SMILES CC(C)(C)S[C@H]1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:24|
Show InChI InChI=1S/C34H32ClF3N4O6S/c1-33(2,3)49-31-24(16-28(44)48-31)39-27(43)17-42-26-12-8-7-11-21(26)29(19-9-5-4-6-10-19)40-25(30(42)45)18-47-32(46)41-23-14-13-20(35)15-22(23)34(36,37)38/h4-15,24-25,31H,16-18H2,1-3H3,(H,39,43)(H,41,46)/t24-,25+,31+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
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PC sid
UniChem

Similars

Article
PubMed
700n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
BindingDB Entry DOI: 10.7270/Q2SN094T
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)
BDBM50321812
PNG
((4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid ...)
Show SMILES FC(F)(F)c1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H]2CC(=O)O[C@@H]2OCc2ccccc2)C1=O |r,t:18|
Show InChI InChI=1S/C37H30ClF3N4O7/c38-24-15-16-27(26(17-24)37(39,40)41)44-36(49)51-21-29-34(48)45(30-14-8-7-13-25(30)33(43-29)23-11-5-2-6-12-23)19-31(46)42-28-18-32(47)52-35(28)50-20-22-9-3-1-4-10-22/h1-17,28-29,35H,18-21H2,(H,42,46)(H,44,49)/t28-,29+,35-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
800n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
BindingDB Entry DOI: 10.7270/Q2SN094T
More data for this
Ligand-Target Pair
Falcipain 2


(Plasmodium falciparum)
BDBM50187253
PNG
(((3R)-1-(2-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C30H24ClF3N4O7/c31-17-10-11-20(19(12-17)30(32,33)34)37-29(43)44-15-22-27(41)38(14-24(39)35-21-13-25(40)45-28(21)42)23-9-5-4-8-18(23)26(36-22)16-6-2-1-3-7-16/h1-12,21-22,28,42H,13-15H2,(H,35,39)(H,37,43)/t21-,22+,28?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
4.00E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum Falcipain-2 after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
BindingDB Entry DOI: 10.7270/Q2SN094T
More data for this
Ligand-Target Pair
Falcipain 2


(Plasmodium falciparum)
BDBM50321811
PNG
((4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid ...)
Show SMILES CC(C)(C)S[C@H]1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:24|
Show InChI InChI=1S/C34H32ClF3N4O6S/c1-33(2,3)49-31-24(16-28(44)48-31)39-27(43)17-42-26-12-8-7-11-21(26)29(19-9-5-4-6-10-19)40-25(30(42)45)18-47-32(46)41-23-14-13-20(35)15-22(23)34(36,37)38/h4-15,24-25,31H,16-18H2,1-3H3,(H,39,43)(H,41,46)/t24-,25+,31+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.20E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum Falcipain-2 after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
BindingDB Entry DOI: 10.7270/Q2SN094T
More data for this
Ligand-Target Pair
Falcipain 2


(Plasmodium falciparum)
BDBM50321812
PNG
((4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid ...)
Show SMILES FC(F)(F)c1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H]2CC(=O)O[C@@H]2OCc2ccccc2)C1=O |r,t:18|
Show InChI InChI=1S/C37H30ClF3N4O7/c38-24-15-16-27(26(17-24)37(39,40)41)44-36(49)51-21-29-34(48)45(30-14-8-7-13-25(30)33(43-29)23-11-5-2-6-12-23)19-31(46)42-28-18-32(47)52-35(28)50-20-22-9-3-1-4-10-22/h1-17,28-29,35H,18-21H2,(H,42,46)(H,44,49)/t28-,29+,35-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.90E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum Falcipain-2 after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
BindingDB Entry DOI: 10.7270/Q2SN094T
More data for this
Ligand-Target Pair
Falcipain 2


(Plasmodium falciparum)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
4.03E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum Falcipain-2 after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
BindingDB Entry DOI: 10.7270/Q2SN094T
More data for this
Ligand-Target Pair