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PDB code 6H5W

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Angiotensin-converting enzyme

  (586/591 > 99%)
(Homo sapiens (Human))
BDBM50073120
PNG
((4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam...)
Show SMILES OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
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Article
PubMed
0.0150n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human fully glycosylated ACE N-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins follo...


J Med Chem 61: 10141-10154 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01309
BindingDB Entry DOI: 10.7270/Q2862K4R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme

  (586/591 > 99%)
(Homo sapiens (Human))
BDBM50073120
PNG
((4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam...)
Show SMILES OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
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0.0160n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human fully glycosylated ACE C-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins follo...


J Med Chem 61: 10141-10154 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01309
BindingDB Entry DOI: 10.7270/Q2862K4R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme

  (586/591 > 99%)
(Homo sapiens (Human))
BDBM50073120
PNG
((4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam...)
Show SMILES OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
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6n/an/an/an/an/an/an/an/a



CEA

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)


Article DOI: 10.1021/jm9010803
BindingDB Entry DOI: 10.7270/Q2736R06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme

  (586/591 > 99%)
(Homo sapiens (Human))
BDBM50073120
PNG
((4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam...)
Show SMILES OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human fully glycosylated ACE C-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins follo...


J Med Chem 61: 10141-10154 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01309
BindingDB Entry DOI: 10.7270/Q2862K4R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme

  (586/591 > 99%)
(Homo sapiens (Human))
BDBM50073120
PNG
((4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam...)
Show SMILES OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
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Article
PubMed
n/an/a 2n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human fully glycosylated ACE N-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins follo...


J Med Chem 61: 10141-10154 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01309
BindingDB Entry DOI: 10.7270/Q2862K4R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output