UCSF

ZINC52955714

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2010 31 No

Popular Name: Spirapril Spirapril

Find On: PubMed — Wikipedia — Google

CAS Numbers: 83647-97-6 , 94841-17-5

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) 1.19 12.34 -67.07 1 7 -1 99 465.617 10 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.93e-02 g/l DrugBank-approved
therap antihypertensive, ACE inhibitor MicroSource 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 92 0.32 Binding ≤ 10μM
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 67 0.32 Binding ≤ 1μM
ACE2_RAT Q5EGZ1 Angiotensin-converting Enzyme-related Carboxypeptidase, Rat 92 0.32 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 67 0.32 Binding ≤ 10μM
ACE2_RAT Q5EGZ1 Angiotensin-converting Enzyme-related Carboxypeptidase, Rat 92 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

Rings

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

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