UCSF

ZINC02183639

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Substance Information

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

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

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Other Names:

MFCD03237193

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) 2.64 11.16 -47.69 1 6 1 48 389.495 6 ↓
Mid Mid (pH 6-8) 2.64 8.95 -10.58 0 6 0 47 388.487 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 58 0.36 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 10 0.40 Binding ≤ 10μM
DRD2-16-E Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic Eukaryotes 615 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 10.4 0.40 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 615 0.31 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 57.9 0.36 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 10.4 0.40 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 615 0.31 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 57.9 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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

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