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BDBM50056256 (6R,9S)-9-Mercaptomethyl-8-oxo-6,7,8,9,10,11,12,13,14,15-decahydro-5H-7-aza-benzocyclotridecene-6-carboxylic acid::CHEMBL149367

SMILES: OC(=O)[C@H]1Cc2ccccc2CCCCCC[C@H](CS)C(=O)N1

InChI Key: InChIKey=KGOLFZSTQPOJBW-HZPDHXFCSA-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 = 50056256   
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
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50056256
PNG
((6R,9S)-9-Mercaptomethyl-8-oxo-6,7,8,9,10,11,12,13...)
Show SMILES OC(=O)[C@H]1Cc2ccccc2CCCCCC[C@H](CS)C(=O)N1
Show InChI InChI=1S/C18H25NO3S/c20-17-15(12-23)10-4-2-1-3-7-13-8-5-6-9-14(13)11-16(19-17)18(21)22/h5-6,8-9,15-16,23H,1-4,7,10-12H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+4n/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))
BDBM50056256
PNG
((6R,9S)-9-Mercaptomethyl-8-oxo-6,7,8,9,10,11,12,13...)
Show SMILES OC(=O)[C@H]1Cc2ccccc2CCCCCC[C@H](CS)C(=O)N1
Show InChI InChI=1S/C18H25NO3S/c20-17-15(12-23)10-4-2-1-3-7-13-8-5-6-9-14(13)11-16(19-17)18(21)22/h5-6,8-9,15-16,23H,1-4,7,10-12H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 136n/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)
BDBM50056256
PNG
((6R,9S)-9-Mercaptomethyl-8-oxo-6,7,8,9,10,11,12,13...)
Show SMILES OC(=O)[C@H]1Cc2ccccc2CCCCCC[C@H](CS)C(=O)N1
Show InChI InChI=1S/C18H25NO3S/c20-17-15(12-23)10-4-2-1-3-7-13-8-5-6-9-14(13)11-16(19-17)18(21)22/h5-6,8-9,15-16,23H,1-4,7,10-12H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+4n/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
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50056256
PNG
((6R,9S)-9-Mercaptomethyl-8-oxo-6,7,8,9,10,11,12,13...)
Show SMILES OC(=O)[C@H]1Cc2ccccc2CCCCCC[C@H](CS)C(=O)N1
Show InChI InChI=1S/C18H25NO3S/c20-17-15(12-23)10-4-2-1-3-7-13-8-5-6-9-14(13)11-16(19-17)18(21)22/h5-6,8-9,15-16,23H,1-4,7,10-12H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

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DrugBank
antibodypedia
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PC cid
PC sid
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n/an/a 470n/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
Neprilysin


(Homo sapiens (Human))
BDBM50056256
PNG
((6R,9S)-9-Mercaptomethyl-8-oxo-6,7,8,9,10,11,12,13...)
Show SMILES OC(=O)[C@H]1Cc2ccccc2CCCCCC[C@H](CS)C(=O)N1
Show InChI InChI=1S/C18H25NO3S/c20-17-15(12-23)10-4-2-1-3-7-13-8-5-6-9-14(13)11-16(19-17)18(21)22/h5-6,8-9,15-16,23H,1-4,7,10-12H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 136n/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