UCSF

ZINC02244016

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2004 25 No

Popular Name: (2R)-1-[(2S)-2-[[(1R)-1-carboxylato-3-phenyl-propyl]ammonio]propanoyl]pyrrolidine-2-carboxylate (2R)-1-[(2S)-2-[[(1R)-1-carboxyl…

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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) -1.94 -0.69 -89.69 2 7 -1 117 347.391 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1.2 0.50 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1.2 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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