UCSF

ZINC64548516

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 37 No

Popular Name: 1-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-diphenyl-imidazolidine-2,4-dione 1-[(2S)-2-hydroxy-3-[4-(2-methox…

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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 7.83 -11.57 2 8 0 85 500.599 8 ↓
Mid Mid (pH 6-8) 3.03 5.15 -54.71 1 8 -1 92 499.591 8 ↓
Mid Mid (pH 6-8) 3.40 9.66 -44.42 3 8 1 87 501.607 8 ↓

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 17 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 16.5958691 0.29 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 16.5958691 0.29 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.