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BDBM50002992 4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclohexylmethyl-2-hydroxy-3-(1H-[1,2,4]triazol-3-ylsulfanyl)-propylcarbamoyl]-2-methylsulfanyl-ethylcarbamoyl}-2-phenyl-ethyl ester::CHEMBL118178

SMILES: CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc[nH]1

InChI Key: InChIKey=PDNQJHCIOPMOOL-FWEHEUNISA-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 = 50002992   
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)
BDBM50002992
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc[nH]1
Show InChI InChI=1S/C31H47N7O5S2/c1-44-18-25(28(40)35-24(16-21-8-4-2-5-9-21)26(39)19-45-30-33-20-34-37-30)36-29(41)27(17-22-10-6-3-7-11-22)43-31(42)38-14-12-23(32)13-15-38/h3,6-7,10-11,20-21,23-27,39H,2,4-5,8-9,12-19,32H2,1H3,(H,35,40)(H,36,41)(H,33,34,37)/t24-,25-,26-,27-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured on bovine cathepsin D


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50002992
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc[nH]1
Show InChI InChI=1S/C31H47N7O5S2/c1-44-18-25(28(40)35-24(16-21-8-4-2-5-9-21)26(39)19-45-30-33-20-34-37-30)36-29(41)27(17-22-10-6-3-7-11-22)43-31(42)38-14-12-23(32)13-15-38/h3,6-7,10-11,20-21,23-27,39H,2,4-5,8-9,12-19,32H2,1H3,(H,35,40)(H,36,41)(H,33,34,37)/t24-,25-,26-,27-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured on porcine pepsin.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50002992
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc[nH]1
Show InChI InChI=1S/C31H47N7O5S2/c1-44-18-25(28(40)35-24(16-21-8-4-2-5-9-21)26(39)19-45-30-33-20-34-37-30)36-29(41)27(17-22-10-6-3-7-11-22)43-31(42)38-14-12-23(32)13-15-38/h3,6-7,10-11,20-21,23-27,39H,2,4-5,8-9,12-19,32H2,1H3,(H,35,40)(H,36,41)(H,33,34,37)/t24-,25-,26-,27-/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 16n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair