UCSF

ZINC27306745

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 24 Yes

Popular Name: (1S)-1-(4-fluorophenyl)-4-[4-(2-pyridyl)piperazin-1-yl]butan-1-ol (1S)-1-(4-fluorophenyl)-4-[4-(2-…

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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) 2.55 7.82 -42.81 2 4 1 41 330.427 6 ↓
Hi High (pH 8-9.5) 2.55 5.45 -8.91 1 4 0 40 329.419 6 ↓
Mid Mid (pH 6-8) 2.55 5.74 -33.97 2 4 1 41 330.427 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 125 0.40 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 183 0.39 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 38 0.43 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 101 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 101 0.41 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 125 0.40 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 38 0.43 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 183 0.39 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 101 0.41 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 125 0.40 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 38 0.43 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 183 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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