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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Angiotensin-converting enzyme' and Ligand = 'BDBM50056258'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50056258
PNG
((3R,6S)-3-Mercaptomethyl-4-oxo-5-aza-bicyclo[10.3....)
Show SMILES OC(=O)[C@@H]1CCCCCc2cccc(C[C@@H](CS)C(=O)N1)c2
Show InChI InChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-7-4-6-12(9-13)5-2-1-3-8-15(18-16)17(20)21/h4,6-7,9,14-15,22H,1-3,5,8,10-11H2,(H,18,19)(H,20,21)/t14-,15-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of ACE


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50056258
PNG
((3R,6S)-3-Mercaptomethyl-4-oxo-5-aza-bicyclo[10.3....)
Show SMILES OC(=O)[C@@H]1CCCCCc2cccc(C[C@@H](CS)C(=O)N1)c2
Show InChI InChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-7-4-6-12(9-13)5-2-1-3-8-15(18-16)17(20)21/h4,6-7,9,14-15,22H,1-3,5,8,10-11H2,(H,18,19)(H,20,21)/t14-,15-/m0/s1
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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+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