UCSF

ZINC56799989

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 40 No

Popular Name: (2R,4R,5R,7R)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-[2-(4-methoxy-1-p (2R,4R,5R,7R)-5-amino-4-hydroxy-…

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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) 2.55 7.41 -116.41 6 9 2 118 567.812 19 ↓
Hi High (pH 8-9.5) 2.55 5.19 -64.47 5 9 1 117 566.804 19 ↓
Hi High (pH 8-9.5) 2.55 7.13 -50.99 5 9 1 117 566.804 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 49 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 15 0.27 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 49 0.26 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 49 0.26 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 15 0.27 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.