UCSF

ZINC36774586

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 14th, 2009 53 No

Popular Name: (3R,4S)-3-hydroxy-4-[[(2S)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2R)-2-(3-methylbutanoylamino (3R,4S)-3-hydroxy-4-[[(2S)-2-[[(…

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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) 3.33 8.3 -56.45 7 14 -1 226 746.967 25 ↓

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 600 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_RAT P08424 Renin, Rat 34 0.20 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 18 0.20 Binding ≤ 1μM
RENI_RAT P08424 Renin, Rat 34 0.20 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 18 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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