UCSF

ZINC53064442

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2010 28 No

Popular Name: 8-(2-(4-(2-Methoxyphenyl)piperazin-1-yl)ethyl)-8-azaspiro[4.5]decane-7,9-dione dihydrochloride 8-(2-(4-(2-Methoxyphenyl)piperaz…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 21102-94-3 , 21102-95-4 , [21102-95-4]

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) 2.50 8.23 -10.83 0 6 0 53 385.508 5 ↓

Vendor Notes

Note Type Comments Provided By
Target 5-HT Receptor Selleck Chemicals
Indications anxiolytic, antidepressant KeyOrganics Bioactives

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 8 0.40 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 620 0.31 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 94 0.35 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 91 0.35 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 91 0.35 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 91 0.35 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 91 0.35 Binding ≤ 10μM
DRD2-16-E Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic Eukaryotes 91 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 112 0.35 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 130 0.34 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 43 0.37 Binding ≤ 1μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 328 0.32 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 168.2 0.34 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 0.778 0.46 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.959 0.45 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 91 0.35 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 14 0.39 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 91 0.35 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 3.1 0.43 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 91 0.35 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 91 0.35 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.371535229 0.47 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2.4 0.43 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 43 0.37 Binding ≤ 10μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 112 0.35 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 130 0.34 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 328 0.32 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 168.2 0.34 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 0.778 0.46 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.959 0.45 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 91 0.35 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 91 0.35 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 14 0.39 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 3.1 0.43 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 91 0.35 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 91 0.35 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2.4 0.43 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.371535229 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
Dopamine receptors
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

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

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