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BDBM50010416 CHEMBL324692::[[4-(Ethoxycarbonyl)piperdino]carbonyl]-Phe-beta-Ala-ACHPA-Ile N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]amide

SMILES: CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCc1cnc(C)nc1N

InChI Key: InChIKey=OJSJJFYMVWKMPG-KUCMJJRQSA-N

Data: 3 IC50

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 = 50010416   
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
Cathepsin D


(Bos taurus)
BDBM50010416
PNG
(CHEMBL324692 | [[4-(Ethoxycarbonyl)piperdino]carbo...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C44H67N9O8/c1-5-28(3)39(42(58)48-27-33-26-47-29(4)49-40(33)45)52-38(56)25-36(54)34(23-30-13-9-7-10-14-30)50-37(55)17-20-46-41(57)35(24-31-15-11-8-12-16-31)51-44(60)53-21-18-32(19-22-53)43(59)61-6-2/h8,11-12,15-16,26,28,30,32,34-36,39,54H,5-7,9-10,13-14,17-25,27H2,1-4H3,(H,46,57)(H,48,58)(H,50,55)(H,51,60)(H,52,56)(H2,45,47,49)/t28-,34-,35-,36-,39-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.15E+3n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine Cathepsin D


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50010416
PNG
(CHEMBL324692 | [[4-(Ethoxycarbonyl)piperdino]carbo...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C44H67N9O8/c1-5-28(3)39(42(58)48-27-33-26-47-29(4)49-40(33)45)52-38(56)25-36(54)34(23-30-13-9-7-10-14-30)50-37(55)17-20-46-41(57)35(24-31-15-11-8-12-16-31)51-44(60)53-21-18-32(19-22-53)43(59)61-6-2/h8,11-12,15-16,26,28,30,32,34-36,39,54H,5-7,9-10,13-14,17-25,27H2,1-4H3,(H,46,57)(H,48,58)(H,50,55)(H,51,60)(H,52,56)(H2,45,47,49)/t28-,34-,35-,36-,39-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Pepsin.


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50010416
PNG
(CHEMBL324692 | [[4-(Ethoxycarbonyl)piperdino]carbo...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C44H67N9O8/c1-5-28(3)39(42(58)48-27-33-26-47-29(4)49-40(33)45)52-38(56)25-36(54)34(23-30-13-9-7-10-14-30)50-37(55)17-20-46-41(57)35(24-31-15-11-8-12-16-31)51-44(60)53-21-18-32(19-22-53)43(59)61-6-2/h8,11-12,15-16,26,28,30,32,34-36,39,54H,5-7,9-10,13-14,17-25,27H2,1-4H3,(H,46,57)(H,48,58)(H,50,55)(H,51,60)(H,52,56)(H2,45,47,49)/t28-,34-,35-,36-,39-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.410n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair