UCSF

ZINC27724889

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 19th, 2009 23 No

Popular Name: (2R,3aR,7aR)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-[2-[[(1S)-1-carbo…

Find On: PubMed — Wikipedia — Google

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) -0.76 6.35 -76.78 2 7 -1 117 325.385 7 ↓

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 2 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1.9 0.53 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1.9 0.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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