UCSF

ZINC02183636

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 28 No

Popular Name: 2-{4-[4-(3-chlorophenyl)-1-piperazinyl]butyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione 2-{4-[4-(3-chlorophenyl)-1-piper…

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Other Names:

MFCD05157104

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) 3.13 11.62 -45.76 1 6 1 48 405.95 6 ↓
Mid Mid (pH 6-8) 3.13 9.4 -9.89 0 6 0 47 404.942 6 ↓

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 7 0.41 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.40 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 12 0.40 Binding ≤ 10μM
DRD2-16-E Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic Eukaryotes 129 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 12.1 0.40 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 12.1 0.40 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 129 0.34 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 7.2 0.41 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 12.1 0.40 Binding ≤ 10μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 12.1 0.40 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 129 0.34 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 7.2 0.41 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

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