UCSF

ZINC05768354

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2006 30 Yes

Popular Name: [1-[4-(4-fluorophenyl)-4-oxo-butyl]-3-methyl-4-phenyl-4-piperidyl] [1-[4-(4-fluorophenyl)-4-oxo-but…

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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) 5.16 4.42 -52.13 1 4 1 47 412.525 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.26 Functional ≤ 10μM
DRD2-18-E Dopamine D2 Receptor (cluster #18 Of 24), Eukaryotic Eukaryotes 34 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 3.33 0.40 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 33.53 0.35 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 3.33 0.40 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.33 0.40 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 3.33 0.40 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 33.53 0.35 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 3.33 0.40 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.33 0.40 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 2600 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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