UCSF

ZINC29389769

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 13th, 2009 28 No

Popular Name: 2-[(3S)-3-[[(1S)-5-amino-1-ethoxycarbonyl-pentyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]aceti 2-[(3S)-3-[[(1S)-5-amino-1-ethox…

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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) 0.05 7.51 -100.57 5 8 1 131 392.476 11 ↓
Mid Mid (pH 6-8) 0.05 6.48 -77.84 4 8 0 126 391.468 11 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4575503 IBM Patent Data

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 40 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 40 0.37 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 40 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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