UCSF

ZINC13298454

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 16th, 2008 31 No

Popular Name: TRANDOLAPRIL TRANDOLAPRIL

Find On: PubMed — Wikipedia — Google

CAS Number: 87679-37-6

Other Names:

MAVIK

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) 2.90 12.8 -72.43 2 7 0 103 430.545 10 ↓
Mid Mid (pH 6-8) 2.90 11.9 -72.83 1 7 -1 99 429.537 10 ↓

Vendor Notes

Note Type Comments Provided By
Therapy antihypertensive, ACE inhibitor SMDC Pharmakon

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 80 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 80 0.32 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 1300 0.27 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.