UCSF

ZINC13560846

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 35 Yes

Popular Name: 4-[4-[(2-ethyl-5,7-dimethyl-imidazo[5,4-b]pyridin-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)quinoline 4-[4-[(2-ethyl-5,7-dimethyl-imid…

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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) 5.28 12.83 -51.37 0 8 -1 96 459.537 5 ↓
Mid Mid (pH 6-8) 5.28 13.31 -53.73 1 8 0 98 460.545 5 ↓
Lo Low (pH 4.5-6) 5.28 13.15 -56.55 1 8 0 98 460.545 5 ↓
Lo Low (pH 4.5-6) 5.28 13.58 -104.85 2 8 1 99 461.553 5 ↓
Lo Low (pH 4.5-6) 5.28 13.25 -46.07 1 8 0 98 460.545 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
AGTR1-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.32 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 4 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 6.9 0.33 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 6.9 0.33 Binding ≤ 1μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 6.9 0.33 Binding ≤ 10μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 6.9 0.33 Binding ≤ 10μM
AGTR1_RABIT P34976 Angiotensin II Type 1a (AT-1a) Receptor, Rabit 8.9 0.32 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 2 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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