UCSF

ZINC14967700

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 40 No

Popular Name: (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-methylamino-3-oxo-propyl)-4-hydroxy-2-isopropyl-7-[[4-methox (2S,4S,5S,7S)-5-amino-N-(2,2-dim…

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) 4.97 7.11 -71.89 6 9 1 134 566.804 19 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_CALJA Q9TSZ1 Renin, Calja 2 0.30 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 0.4 0.33 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 2 0.30 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 0.4 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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