UCSF

ZINC14967685

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 38 Yes

Popular Name: (2S,4S,5S,7S)-5-amino-N-[(2S)-3-amino-2-methyl-3-oxo-propyl]-4-hydroxy-2-isopropyl-7-[[4-methoxy-3-( (2S,4S,5S,7S)-5-amino-N-[(2S)-3-…

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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) 3.86 4.9 -70.35 7 9 1 148 538.75 19 ↓
Hi High (pH 8-9.5) 3.86 4.6 -21.96 6 9 0 146 537.742 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 3 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 1 0.33 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 3 0.31 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 3 0.31 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 1 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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