UCSF

ZINC11688736

Substance Information

In ZINC since Heavy atoms Benign functionality
March 4th, 2008 18 No

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) 1.05 5.36 -46.77 1 4 -1 69 266.342 6
Hi High (pH 8-9.5) 1.05 5.9 -108 1 4 -2 69 265.334 6

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 32 0.58 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_MOUSE P09470 Angiotensin-converting Enzyme, Mouse 32 0.58 Binding ≤ 1μM
NEP_HUMAN P08473 Neprilysin, Human 1.3 0.69 Binding ≤ 1μM
ACE_MOUSE P09470 Angiotensin-converting Enzyme, Mouse 32 0.58 Binding ≤ 10μM
NEP_HUMAN P08473 Neprilysin, Human 1.3 0.69 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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