UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3,5,5-trimethyl-2-(2-pyridyl)morpholin-2-ol (2S,3R)-3,5,5-trimethyl-2-(2-pyr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 7950 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 7950 0.45 Binding ≤ 10μM

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) 0.92 2.4 -30.57 3 4 1 59 223.296 1 ↓
Hi High (pH 8-9.5) 0.92 1.25 -6.29 2 4 0 54 222.288 1 ↓
Lo Low (pH 4.5-6) 0.92 2.2 -84.5 4 4 2 60 224.304 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3,5,5-trimethyl-2-(2-pyridyl)morpholin-2-ol (2S,3S)-3,5,5-trimethyl-2-(2-pyr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 7950 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 7950 0.45 Binding ≤ 10μM

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) 0.92 1.56 -36.16 3 4 1 59 223.296 1 ↓
Hi High (pH 8-9.5) 0.92 0.61 -6.16 2 4 0 54 222.288 1 ↓
Lo Low (pH 4.5-6) 0.92 2.26 -85.67 4 4 2 60 224.304 1 ↓

Parameters Provided:

ring.id = 25684
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 25684 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25684&filter.purchasability=annotated

Embed Link to Results