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BDBM50002987 4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclohexylmethyl-2-hydroxy-4-(pyrimidin-2-ylsulfanyl)-butylcarbamoyl]-2-methylsulfanyl-ethylcarbamoyl}-2-phenyl-ethyl ester::CHEMBL116247

SMILES: CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncccn1

InChI Key: InChIKey=LWOMUKMVKQHDJB-KRCBVYEFSA-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 = 50002987   
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
Renin


(Homo sapiens (Human))
BDBM50002987
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)CCSc1ncccn1
Show InChI InChI=1S/C34H50N6O5S2/c1-46-23-28(39-32(43)30(22-25-11-6-3-7-12-25)45-34(44)40-18-13-26(35)14-19-40)31(42)38-27(21-24-9-4-2-5-10-24)29(41)15-20-47-33-36-16-8-17-37-33/h3,6-8,11-12,16-17,24,26-30,41H,2,4-5,9-10,13-15,18-23,35H2,1H3,(H,38,42)(H,39,43)/t27-,28-,29-,30-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 41n/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
Pepsin A


(Porcine)
BDBM50002987
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)CCSc1ncccn1
Show InChI InChI=1S/C34H50N6O5S2/c1-46-23-28(39-32(43)30(22-25-11-6-3-7-12-25)45-34(44)40-18-13-26(35)14-19-40)31(42)38-27(21-24-9-4-2-5-10-24)29(41)15-20-47-33-36-16-8-17-37-33/h3,6-8,11-12,16-17,24,26-30,41H,2,4-5,9-10,13-15,18-23,35H2,1H3,(H,38,42)(H,39,43)/t27-,28-,29-,30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
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
Cathepsin D


(Bos taurus)
BDBM50002987
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)CCSc1ncccn1
Show InChI InChI=1S/C34H50N6O5S2/c1-46-23-28(39-32(43)30(22-25-11-6-3-7-12-25)45-34(44)40-18-13-26(35)14-19-40)31(42)38-27(21-24-9-4-2-5-10-24)29(41)15-20-47-33-36-16-8-17-37-33/h3,6-8,11-12,16-17,24,26-30,41H,2,4-5,9-10,13-15,18-23,35H2,1H3,(H,38,42)(H,39,43)/t27-,28-,29-,30-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
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