lisinopril-tryptophan

Ligand id: 7893

Name: lisinopril-tryptophan

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 6
Rotatable bonds 16
Topological polar surface area 157.54
Molecular weight 494.25
XLogP 2.75
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
Database Links
PubChem CID 45480144
RCSB PDB Ligand X95
Search Google for chemical match using the InChIKey JXNGDSIPMBNTNL-KMDXXIMOSA-N
Search Google for chemicals with the same backbone JXNGDSIPMBNTNL
Search UniChem for chemical match using the InChIKey JXNGDSIPMBNTNL-KMDXXIMOSA-N
Search UniChem for chemicals with the same backbone JXNGDSIPMBNTNL
Comments
Lisinopril-tryptophan (LisW-S), an analogue of the ACE inhibitor lisinopril, is highly selective for the C-domain corresponding to 631-1232. Note there is a crystal structure for the ligand in 2X95 but in the Drosophila, not the human enzyme.