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PubMed code 15055989

Compile data set for download or QSAR
Found 4 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
Legumain


(Homo sapiens (Human))
BDBM50143613
PNG
((E)-3-{(S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino...)
Show SMILES CCOC(=O)\C=C\OC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C22H29N5O9/c1-4-34-18(29)10-11-35-22(33)27(12-17(23)28)26-20(31)15(3)24-19(30)14(2)25-21(32)36-13-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,28)(H,24,30)(H,25,32)(H,26,31)/b11-10+/t14-,15-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 31n/an/an/an/an/an/a



School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated for Irreversible Inhibition of S. mansoni Legumain


J Med Chem 47: 1889-92 (2004)


Article DOI: 10.1021/jm049938j
BindingDB Entry DOI: 10.7270/Q2BZ65G0
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))
BDBM50143614
PNG
((E)-3-{(S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O\C=C\C(=O)OCc1ccccc1
Show InChI InChI=1S/C27H31N5O9/c1-18(30-26(37)41-17-21-11-7-4-8-12-21)24(35)29-19(2)25(36)31-32(15-22(28)33)27(38)39-14-13-23(34)40-16-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,33)(H,29,35)(H,30,37)(H,31,36)/b14-13+/t18-,19-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 38n/an/an/an/an/an/a



School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated for Irreversible Inhibition of S. mansoni Legumain


J Med Chem 47: 1889-92 (2004)


Article DOI: 10.1021/jm049938j
BindingDB Entry DOI: 10.7270/Q2BZ65G0
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))
BDBM50143612
PNG
((S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino-propio...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O\C=C\C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C28H34N6O8/c1-19(31-27(39)42-18-22-12-8-5-9-13-22)25(37)30-20(2)26(38)32-34(17-23(29)35)28(40)41-15-14-24(36)33(3)16-21-10-6-4-7-11-21/h4-15,19-20H,16-18H2,1-3H3,(H2,29,35)(H,30,37)(H,31,39)(H,32,38)/b15-14+/t19-,20-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 55n/an/an/an/an/an/a



School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated for Irreversible Inhibition of S. mansoni Legumain


J Med Chem 47: 1889-92 (2004)


Article DOI: 10.1021/jm049938j
BindingDB Entry DOI: 10.7270/Q2BZ65G0
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))
BDBM50292159
PNG
((S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino-propio...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O\C=C\C(=O)NCc1ccccc1
Show InChI InChI=1S/C27H32N6O8/c1-18(31-26(38)41-17-21-11-7-4-8-12-21)24(36)30-19(2)25(37)32-33(16-22(28)34)27(39)40-14-13-23(35)29-15-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,34)(H,29,35)(H,30,36)(H,31,38)(H,32,37)/b14-13+/t18-,19-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated for irreversible inhibition of S. mansoni Legumain


J Med Chem 47: 1889-92 (2004)


Article DOI: 10.1021/jm049938j
BindingDB Entry DOI: 10.7270/Q2BZ65G0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%