UCSF

ZINC13760709

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 34 Yes

Popular Name: Azilsartan Azilsartan

Find On: PubMed — Wikipedia — Google

CAS Number: 147403-03-0

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) 4.89 6.61 -49.43 1 9 -1 126 455.45 7 ↓
Ref Reference (pH 7) 4.43 11.18 -57.05 1 9 -1 126 455.45 7 ↓
Hi High (pH 8-9.5) 4.89 8.63 -105.73 0 9 -2 129 454.442 7 ↓
Mid Mid (pH 6-8) 4.43 9.15 -15.01 2 9 0 123 456.458 7 ↓
Lo Low (pH 4.5-6) 4.43 12.2 -46.82 2 9 0 127 456.458 7 ↓

Vendor Notes

Note Type Comments Provided By
Target RAAS Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 420 0.26 Binding ≤ 10μM
AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTR1_BOVIN P25104 Angiotensin II Type 1a (AT-1a) Receptor, Bovin 420 0.26 Binding ≤ 1μM
AGTR2_HUMAN P50052 Angiotensin II Type 2 (AT-2) Receptor, Human 420 0.26 Binding ≤ 1μM
AGTR1_BOVIN P25104 Angiotensin II Type 1a (AT-1a) Receptor, Bovin 420 0.26 Binding ≤ 10μM
AGTR2_HUMAN P50052 Angiotensin II Type 2 (AT-2) Receptor, Human 420 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Peptide ligand-binding receptors

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

No pre-computed analogs available. Try a structural similarity search.