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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Trypsin-1' and Ligand = 'BDBM50075106'   
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
Trypsin-1


(Homo sapiens (Human))
BDBM50075106
PNG
(1,1-dimethyl-4-phenyl-2-phenylcarboxamidopentanoic...)
Show SMILES CC(C)(C(CCc1ccccc1)NC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C40H44N2O5/c1-39(2,33(27-25-29-17-9-5-10-18-29)41-35(43)31-21-13-7-14-22-31)37(45)47-38(46)40(3,4)34(28-26-30-19-11-6-12-20-30)42-36(44)32-23-15-8-16-24-32/h5-24,33-34H,25-28H2,1-4H3,(H,41,43)(H,42,44)
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PC cid
PC sid
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Article
PubMed
n/an/a 490n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 9: 413-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00012-8
BindingDB Entry DOI: 10.7270/Q2BK1BGC
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50075106
PNG
(1,1-dimethyl-4-phenyl-2-phenylcarboxamidopentanoic...)
Show SMILES CC(C)(C(CCc1ccccc1)NC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C40H44N2O5/c1-39(2,33(27-25-29-17-9-5-10-18-29)41-35(43)31-21-13-7-14-22-31)37(45)47-38(46)40(3,4)34(28-26-30-19-11-6-12-20-30)42-36(44)32-23-15-8-16-24-32/h5-24,33-34H,25-28H2,1-4H3,(H,41,43)(H,42,44)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Bioorg Med Chem Lett 9: 413-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00012-8
BindingDB Entry DOI: 10.7270/Q2BK1BGC
More data for this
Ligand-Target Pair