UCSF

ZINC13826133

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 19 No

Popular Name: (1S,2S)-2-[ethyl-[2-(hydroxyamino)-2-oxo-ethyl]carbamoyl]cyclohexane-1-carboxylic (1S,2S)-2-[ethyl-[2-(hydroxyamin…

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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) 0.23 2.86 -62.61 2 7 -1 110 271.293 5 ↓
Hi High (pH 8-9.5) 0.23 4.08 -110.82 1 7 -2 113 270.285 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5095137 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 57 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 14 0.58 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 14 0.58 Binding ≤ 10μM

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