UCSF

ZINC29338238

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 26 No

Popular Name: 2-[(3S)-3-[[(1S)-1-methoxycarbonyl-3-methyl-butyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acet 2-[(3S)-3-[[(1S)-1-methoxycarbon…

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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) 1.48 8.99 -56.6 2 7 0 103 362.426 8 ↓
Mid Mid (pH 6-8) 1.48 7.99 -56.06 1 7 -1 99 361.418 8 ↓

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 1000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1000 0.32 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1000 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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