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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Angiotensin-converting enzyme' and Ligand = 'BDBM50021135'   
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


(Rattus norvegicus)
BDBM50021135
PNG
(2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-ben...)
Show SMILES OC(=O)CN1c2ccccc2CC[C@H](NC(CCc2ccccc2)C(O)=O)C1=O
Show InChI InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18?/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Angiotensin I converting enzyme in rat


J Med Chem 28: 1517-21 (1985)


BindingDB Entry DOI: 10.7270/Q2736RGG
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50021135
PNG
(2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-ben...)
Show SMILES OC(=O)CN1c2ccccc2CC[C@H](NC(CCc2ccccc2)C(O)=O)C1=O
Show InChI InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18?/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)


J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50021135
PNG
(2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-ben...)
Show SMILES OC(=O)CN1c2ccccc2CC[C@H](NC(CCc2ccccc2)C(O)=O)C1=O
Show InChI InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18?/m0/s1
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Article
PubMed
n/an/a 10n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of angiotensin I converting enzyme in silico


J Med Chem 40: 3161-72 (1997)


Article DOI: 10.1021/jm970211n
BindingDB Entry DOI: 10.7270/Q2MG7QPB
More data for this
Ligand-Target Pair