UCSF

ZINC64549179

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 38 No

Popular Name: 1-[(2R)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxy-propyl]-5,5-diphenyl-imidazolidine-2,4-dione 1-[(2R)-3-[4-(2-ethoxyphenyl)pip…

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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) 3.78 8.79 -11.89 2 8 0 85 514.626 9 ↓
Mid Mid (pH 6-8) 3.78 11.06 -45.24 3 8 1 87 515.634 9 ↓
Mid Mid (pH 6-8) 3.41 6.22 -56.24 1 8 -1 92 513.618 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 68 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 67.6082975 0.26 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 67.6082975 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (12/13) signalling events
G alpha (q) signalling events

Rings

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