UCSF

ZINC13766777

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 21 Yes

Popular Name: N-[2-(3-methylphenoxy)ethyl]-3-phenoxy-propan-1-amine N-[2-(3-methylphenoxy)ethyl]-3-p…

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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) 3.81 8.99 -44.75 2 3 1 35 286.395 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD2-3-E Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic Eukaryotes 61 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 61 0.48 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 0.46 0.62 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 61 0.48 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 0.46 0.62 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.