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BDBM50056249 (6S,9S)-6-Mercaptomethyl-7-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-8-aza-benzocyclododecene-9-carboxylic acid::CHEMBL342091

SMILES: OC(=O)[C@@H]1CCCCCc2ccccc2C[C@H](CS)C(=O)N1

InChI Key: InChIKey=SZYXPUAQRACFJD-CABCVRRESA-N

Data: 5 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 5 hits for monomerid = 50056249   
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
Neprilysin


(Homo sapiens (Human))
BDBM50056249
PNG
((6S,9S)-6-Mercaptomethyl-7-oxo-5,6,7,8,9,10,11,12,...)
Show SMILES OC(=O)[C@@H]1CCCCCc2ccccc2C[C@H](CS)C(=O)N1
Show InChI InChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-8-5-4-7-12(13)6-2-1-3-9-15(18-16)17(20)21/h4-5,7-8,14-15,22H,1-3,6,9-11H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase


J Med Chem 40: 495-505 (1997)


Article DOI: 10.1021/jm960582o
BindingDB Entry DOI: 10.7270/Q2ZC81Z3
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50056249
PNG
((6S,9S)-6-Mercaptomethyl-7-oxo-5,6,7,8,9,10,11,12,...)
Show SMILES OC(=O)[C@@H]1CCCCCc2ccccc2C[C@H](CS)C(=O)N1
Show InChI InChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-8-5-4-7-12(13)6-2-1-3-9-15(18-16)17(20)21/h4-5,7-8,14-15,22H,1-3,6,9-11H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 600n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit thermolysin


J Med Chem 40: 495-505 (1997)


Article DOI: 10.1021/jm960582o
BindingDB Entry DOI: 10.7270/Q2ZC81Z3
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50056249
PNG
((6S,9S)-6-Mercaptomethyl-7-oxo-5,6,7,8,9,10,11,12,...)
Show SMILES OC(=O)[C@@H]1CCCCCc2ccccc2C[C@H](CS)C(=O)N1
Show InChI InChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-8-5-4-7-12(13)6-2-1-3-9-15(18-16)17(20)21/h4-5,7-8,14-15,22H,1-3,6,9-11H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit neutral endopeptidase (NEP)


J Med Chem 40: 506-14 (1997)


Article DOI: 10.1021/jm960583g
BindingDB Entry DOI: 10.7270/Q2TM797S
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50056249
PNG
((6S,9S)-6-Mercaptomethyl-7-oxo-5,6,7,8,9,10,11,12,...)
Show SMILES OC(=O)[C@@H]1CCCCCc2ccccc2C[C@H](CS)C(=O)N1
Show InChI InChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-8-5-4-7-12(13)6-2-1-3-9-15(18-16)17(20)21/h4-5,7-8,14-15,22H,1-3,6,9-11H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)


J Med Chem 40: 506-14 (1997)


Article DOI: 10.1021/jm960583g
BindingDB Entry DOI: 10.7270/Q2TM797S
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50056249
PNG
((6S,9S)-6-Mercaptomethyl-7-oxo-5,6,7,8,9,10,11,12,...)
Show SMILES OC(=O)[C@@H]1CCCCCc2ccccc2C[C@H](CS)C(=O)N1
Show InChI InChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-8-5-4-7-12(13)6-2-1-3-9-15(18-16)17(20)21/h4-5,7-8,14-15,22H,1-3,6,9-11H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 600n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit thermolysin (TLN)


J Med Chem 40: 506-14 (1997)


Article DOI: 10.1021/jm960583g
BindingDB Entry DOI: 10.7270/Q2TM797S
More data for this
Ligand-Target Pair