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BDBM50068896 (4-{[(S)-1-((S)-2-tert-Butoxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-2,2-difluoro-3-oxo-5-phenyl-pentanoylamino)-acetic acid methyl ester::CHEMBL170718

SMILES: COC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C

InChI Key: InChIKey=HEDPACPYFUGUAZ-BXBRYHBFSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50068896   
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
Chymase


(Homo sapiens (Human))
BDBM50068896
PNG
((4-{[(S)-1-((S)-2-tert-Butoxycarbonylamino-3-methy...)
Show SMILES COC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C29H40F2N4O8/c1-17(2)22(34-27(41)43-28(3,4)5)25(39)35-14-10-13-20(35)24(38)33-19(15-18-11-8-7-9-12-18)23(37)29(30,31)26(40)32-16-21(36)42-6/h7-9,11-12,17,19-20,22H,10,13-16H2,1-6H3,(H,32,40)(H,33,38)(H,34,41)/t19?,20-,22-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.5n/an/an/an/an/an/an/an/a



Green Cross Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human heart chymase (HHC)


Bioorg Med Chem Lett 8: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00131-0
BindingDB Entry DOI: 10.7270/Q2GQ6WXB
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50068896
PNG
((4-{[(S)-1-((S)-2-tert-Butoxycarbonylamino-3-methy...)
Show SMILES COC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C29H40F2N4O8/c1-17(2)22(34-27(41)43-28(3,4)5)25(39)35-14-10-13-20(35)24(38)33-19(15-18-11-8-7-9-12-18)23(37)29(30,31)26(40)32-16-21(36)42-6/h7-9,11-12,17,19-20,22H,10,13-16H2,1-6H3,(H,32,40)(H,33,38)(H,34,41)/t19?,20-,22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.51E+3n/an/an/an/an/an/an/an/a



Green Cross Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Chymotrypsinogen


Bioorg Med Chem Lett 8: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00131-0
BindingDB Entry DOI: 10.7270/Q2GQ6WXB
More data for this
Ligand-Target Pair