UCSF

ZINC13756176

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 38 Yes

Popular Name: (2S,3S)-2-benzyl-3-[4-[(2-ethyl-5,7-dimethyl-imidazo[5,4-b]pyridin-3-yl)methyl]phenyl]-3-phenyl-prop (2S,3S)-2-benzyl-3-[4-[(2-ethyl-…

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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) 6.65 18.97 -60.84 0 5 -1 71 502.638 9 ↓
Mid Mid (pH 6-8) 6.65 19.39 -71.65 1 5 0 72 503.646 9 ↓
Lo Low (pH 4.5-6) 6.65 19.22 -72.13 1 5 0 72 503.646 9 ↓
Lo Low (pH 4.5-6) 6.65 19.64 -122.16 2 5 1 73 504.654 9 ↓

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 200 0.25 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.25 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 200 0.25 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 200 0.25 Binding ≤ 1μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 200 0.25 Binding ≤ 10μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 200 0.25 Binding ≤ 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% )