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BDBM50291995 2-({1-[2-(2-Benzyloxycarbonylamino-propionylamino)-propionylamino]-3-methyl-butyl}-hydroxy-phosphinoyloxy)-3-phenyl-propionic acid methyl ester::CHEMBL81505

SMILES: COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1

InChI Key: InChIKey=VWCUANLUSQBJLX-JNNLDFGZSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50291995   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Penicillopepsin


(Penicillium janthinellum)
BDBM50291995
PNG
(2-({1-[2-(2-Benzyloxycarbonylamino-propionylamino)...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)32-27(34)20(3)30-26(33)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25H,16-18H2,1-5H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/t20?,21?,24-,25+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
190n/an/an/an/an/an/a3.5n/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin at pH 3.5


J Med Chem 45: 2469-83 (2002)

More data for this
Ligand-Target Pair
Penicillopepsin


(Penicillium janthinellum)
BDBM50291995
PNG
(2-({1-[2-(2-Benzyloxycarbonylamino-propionylamino)...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)32-27(34)20(3)30-26(33)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25H,16-18H2,1-5H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/t20?,21?,24-,25+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.70E+3n/an/an/an/an/an/a4.5n/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin at pH 4.5


J Med Chem 45: 2469-83 (2002)

More data for this
Ligand-Target Pair
Penicillopepsin


(Penicillium janthinellum)
BDBM50291995
PNG
(2-({1-[2-(2-Benzyloxycarbonylamino-propionylamino)...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)32-27(34)20(3)30-26(33)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25H,16-18H2,1-5H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/t20?,21?,24-,25+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.07E+5n/an/an/an/an/an/a5.5n/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin at pH 5.5


J Med Chem 45: 2469-83 (2002)

More data for this
Ligand-Target Pair