UCSF

ZINC64548514

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 35 No

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

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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) 3.40 8.55 -10.53 2 7 0 76 470.573 7 ↓
Mid Mid (pH 6-8) 3.40 10.72 -47.56 3 7 1 77 471.581 7 ↓
Mid Mid (pH 6-8) 3.58 5.87 -53.83 1 7 -1 82 469.565 7 ↓

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 741 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 741.310241 0.25 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 741.310241 0.25 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% )

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