UCSF

ZINC04393164

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 26th, 2005 39 No

Popular Name: Aliskiren hemifumarate Aliskiren hemifumarate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 173334-57-1 , 173334-58-2

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) 4.27 -4.18 -71.76 7 9 1 147 552.777 19 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.10e-03 g/l DrugBank-approved
therap renin inhibitor MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7M3D2-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.29 Binding ≤ 10μM
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.31 Binding ≤ 10μM
RENI1-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7M3D2_RABIT Q7M3D2 Renin, Rabit 11 0.29 Binding ≤ 1μM
RENI_RAT P08424 Renin, Rat 80 0.25 Binding ≤ 1μM
RENI1_MOUSE P06281 Renin, Mouse 4.5 0.30 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 0.5 0.33 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 2 0.31 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 2 0.31 Binding ≤ 10μM
Q7M3D2_RABIT Q7M3D2 Renin, Rabit 11 0.29 Binding ≤ 10μM
RENI_RAT P08424 Renin, Rat 80 0.25 Binding ≤ 10μM
RENI1_MOUSE P06281 Renin, Mouse 4.5 0.30 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 0.5 0.33 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Metabolism of Angiotensinogen to Angiotensins

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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