UCSF

ZINC29320036

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 33 No

Popular Name: ethyl ethyl

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) 4.43 14.33 -37.24 2 7 1 90 453.559 12 ↓
Mid Mid (pH 6-8) 4.43 13.24 -10.86 1 7 0 85 452.551 12 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4410520; US4473575; 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 430 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 430 0.27 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 430 0.27 Binding ≤ 10μM

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