UCSF

ZINC36153382

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 39 No

Popular Name: (2S)-2-[[(1R)-1-[[[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl-hydroxy- (2S)-2-[[(1R)-1-[[[[2-[[(2R)-2-a…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.99 2.59 -102.28 9 12 0 215 563.592 16 ↓
Mid Mid (pH 6-8) -0.99 2.36 -82.52 8 12 -1 213 562.584 16 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.19 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NEP_RAT P07861 Neprilysin, Rat 110 0.25 Binding ≤ 1μM
ACE2_RAT Q5EGZ1 Angiotensin-converting Enzyme-related Carboxypeptidase, Rat 6400 0.19 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 110 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )