UCSF

ZINC08399027

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 13th, 2006 32 Yes

Popular Name: 2-{3-[4-(2-butoxyphenyl)-1-piperazinyl]propyl}tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione 2-{3-[4-(2-butoxyphenyl)-1-piper…

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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) 3.11 -2.07 -46.1 0 1 1 57 443.612 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 92 0.31 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 13 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 79 0.31 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 110 0.30 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 79 0.31 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 110 0.30 Binding ≤ 10μM

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