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BDBM50121548 CHEMBL153813::MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE::Morpholine-4-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-3-methyl-butyl}-amide

SMILES: CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1)C#N

InChI Key: InChIKey=LXEDKIMJQBOMSU-MOPGFXCFSA-N

Data: 1 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 50121548   
Target
(Institution)
LigandTarget
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 (S and K)


(Homo sapiens (Human))
BDBM50121548
PNG
(CHEMBL153813 | MORPHOLINE-4-CARBOXYLIC ACID [1S-(2...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1)C#N
Show InChI InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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

Patents


Similars

AffyNet 
DrugBank
PDB
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin (S and K)


(Homo sapiens (Human))
BDBM50121548
PNG
(CHEMBL153813 | MORPHOLINE-4-CARBOXYLIC ACID [1S-(2...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1)C#N
Show InChI InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

AffyNet 
DrugBank
PDB
Article
PubMed
n/an/an/a 0.300n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)