Reaction Details Report a problem with these data
Target
Angiotensin-converting enzyme 2
Ligand
BDBM50624137
Substrate
n/a
Meas. Tech.
ChEMBL_2340225
Ki
3.2±n/a nM
Citation
 Harman, MAJ; Stanway, SJ; Scott, H; Demydchuk, Y; Bezerra, GA; Pellegrino, S; Chen, L; Brear, P; Lulla, A; Hyvönen, M; Beswick, PJ; Skynner, MJ Structure-Guided Chemical Optimization of Bicyclic Peptide ( J Med Chem 66:9881-9893 (2023) [PubMed] 
Target
Name:
Angiotensin-converting enzyme 2
Synonyms:
Angiotensin-converting enzyme-related carboxypeptidase | ACEH | ACE-related carboxypeptidase | Angiotensin-converting enzyme homolog | Metalloprotease MPROT15 | ACE2_HUMAN | ACE2
Type:
Enzyme
Mol. Mass.:
92448.86
Organism:
Human
Description:
n/a
Residue:
805
Sequence:
MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF
  
Inhibitor
Name:
BDBM50624137
Synonyms:
CHEMBL5433480
Type:
Small organic molecule
Emp. Form.:
C82H136N30O21S3
Mol. Mass.:
1974.38
SMILES:
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]1CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC2=O)[C@@H](C)CC)C(N)=O)C(=O)CCSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1 |r|
Structure:
Search PDB for entries with ligand similarity: