UCSF

ZINC53312480

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 18 Yes

Popular Name: (2R,3R)-2-(3,4-difluorophenyl)-3,5,5-trimethyl-morpholin-2-ol (2R,3R)-2-(3,4-difluorophenyl)-3…

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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) 2.35 3.69 -38.39 3 3 1 46 258.288 1 ↓
Mid Mid (pH 6-8) 2.35 2.51 -4.71 2 3 0 41 257.28 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 740 0.48 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2140 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 740 0.48 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2140 0.44 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 740 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

Rings

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

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