UCSF

ZINC03775000

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 28 Yes

Popular Name: candoxatrilat candoxatrilat

Find On: PubMed — Wikipedia — Google

CAS Numbers: 123122-54-3 , 123898-42-0

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) 1.45 -1.01 -107.5 1 8 -2 127 397.468 11 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5030654; US5192800 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NEP_HUMAN P08473 Neprilysin, Human 7.8 0.41 Binding ≤ 1μM
NEP_RAT P07861 Neprilysin, Rat 38 0.37 Binding ≤ 1μM
NEP_HUMAN P08473 Neprilysin, Human 7.8 0.41 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 38 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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

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