UCSF

ZINC53275074

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 25 Yes

Popular Name: 1-(4-fluorophenyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazine 1-(4-fluorophenyl)-4-[(1-phenylp…

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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) 3.15 9.32 -8.83 0 4 0 24 336.414 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 120 0.39 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1040 0.34 Binding ≤ 10μM
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1900 0.32 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 540 0.35 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 450 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 400 0.36 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 540 0.35 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 2.9 0.48 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 120 0.39 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 1900 0.32 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 400 0.36 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 540 0.35 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 2.9 0.48 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 120 0.39 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1040 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
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.