UCSF

ZINC08398990

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 13th, 2006 36 No

Popular Name: 1-{3-[4-(3-chlorophenyl)-1-piperazinyl]propyl}-3-(diphenylmethylene)-2,5-pyrrolidinedione 1-{3-[4-(3-chlorophenyl)-1-piper…

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Other Names:

MFCD05157073

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) 5.05 16.93 -44.99 1 5 1 45 501.05 7 ↓
Mid Mid (pH 6-8) 5.05 14.72 -9.85 0 5 0 44 500.042 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 127 0.27 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 39 0.29 Binding ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 801 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 39 0.29 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 801 0.24 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 127 0.27 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 39 0.29 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 801 0.24 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 127 0.27 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.