UCSF

ZINC29327628

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 39 No

Popular Name: N-[[3-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-isobutyl-2-thienyl]sulfo N-[[3-[4-[(2-ethyl-5,7-dimethyl-…

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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) 7.40 13.5 -75.04 0 7 -1 100 565.785 11 ↓
Lo Low (pH 4.5-6) 7.21 15.28 -26.52 1 7 0 94 566.793 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.23 Binding ≤ 10μM
AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.27 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.27 Binding ≤ 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 34 0.27 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 34 0.27 Binding ≤ 1μM
AGTR2_HUMAN P50052 Angiotensin II Type 2 (AT-2) Receptor, Human 400 0.23 Binding ≤ 1μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 34 0.27 Binding ≤ 10μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 34 0.27 Binding ≤ 10μM
AGTR2_HUMAN P50052 Angiotensin II Type 2 (AT-2) Receptor, Human 400 0.23 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% )