UCSF

ZINC64540543

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 34 Yes

Popular Name: 1-(4-fluorophenyl)-4-(4-BLAHylpiperazin-1-yl)butan-1-one 1-(4-fluorophenyl)-4-(4-BLAHylpi…

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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) 5.92 16.17 -50.82 1 3 1 25 457.613 6 ↓
Mid Mid (pH 6-8) 5.92 13.93 -8.04 0 3 0 24 456.605 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 450 0.26 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 590 0.26 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.33 Binding ≤ 10μM
DRD2-11-E Dopamine D2 Receptor (cluster #11 Of 24), Eukaryotic Eukaryotes 22 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 590 0.26 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 19 0.32 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 9.9 0.33 Binding ≤ 1μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 450 0.26 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 590 0.26 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 19 0.32 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 9.9 0.33 Binding ≤ 10μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 450 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

Rings

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

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