UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1999403
1999403
11587411
11587411
11587412
11587412

Draw Identity 99% 90% 80% 70%

Popular Name: 2-((2-Ethoxyphenoxy)methyl)morpholinehydrochloride 2-((2-Ethoxyphenoxy)methyl)morph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 170 0.56 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 155 0.56 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 155 0.56 Binding ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 220 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 155 0.56 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 170 0.56 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 155 0.56 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 155 0.56 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 170 0.56 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 155 0.56 Binding ≤ 10μM
Z50590 Z50590 Sus Scrofa 220 0.55 Functional ≤ 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) 1.25 4.44 -46.92 2 4 1 44 238.307 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-2-[(4-fluorophenoxy)methyl]-5-methyl-morpholine (2S,5R)-2-[(4-fluorophenoxy)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.11 4.26 -45.45 2 3 1 35 226.271 3 ↓
Hi High (pH 8-9.5) 2.11 2.98 -5.17 1 3 0 30 225.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-methyl-morpholine (2S,5S)-2-[(4-fluorophenoxy)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.11 4.39 -44.63 2 3 1 35 226.271 3 ↓
Hi High (pH 8-9.5) 2.11 3.09 -5.3 1 3 0 30 225.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-2-[(4-fluorophenoxy)methyl]-5-methyl-morpholine (2R,5R)-2-[(4-fluorophenoxy)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.11 4.39 -44.63 2 3 1 35 226.271 3 ↓
Hi High (pH 8-9.5) 2.11 3.1 -5.41 1 3 0 30 225.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-2-[(4-fluorophenoxy)methyl]-5-methyl-morpholine (2R,5S)-2-[(4-fluorophenoxy)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.11 4.26 -45.45 2 3 1 35 226.271 3 ↓
Hi High (pH 8-9.5) 2.11 2.97 -5.2 1 3 0 30 225.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-methyl-2-[(2,4,5-trimethylphenoxy)methyl]morpholine (2R,5S)-5-methyl-2-[(2,4,5-trime…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.14 6.14 -43.53 2 3 1 35 250.362 3 ↓
Hi High (pH 8-9.5) 3.14 4.86 -5.47 1 3 0 30 249.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S)-4-isobutylmorpholin-2-yl]methoxy]benzoic 4-[[(2S)-4-isobutylmorpholin-2-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.89 6.49 -48.83 0 5 -1 62 292.355 6 ↓
Mid Mid (pH 6-8) 2.89 8.51 -76.32 1 5 0 63 293.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R)-4-isobutylmorpholin-2-yl]methoxy]benzoic 4-[[(2R)-4-isobutylmorpholin-2-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.89 6.49 -48.86 0 5 -1 62 292.355 6 ↓
Mid Mid (pH 6-8) 2.89 8.52 -76.31 1 5 0 63 293.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S)-4-isobutylmorpholin-2-yl]methoxy]benzoic 3-[[(2S)-4-isobutylmorpholin-2-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.87 6.48 -53.37 0 5 -1 62 292.355 6 ↓
Mid Mid (pH 6-8) 2.87 8.52 -79.49 1 5 0 63 293.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R)-4-isobutylmorpholin-2-yl]methoxy]benzoic 3-[[(2R)-4-isobutylmorpholin-2-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.87 6.5 -53.3 0 5 -1 62 292.355 6 ↓
Mid Mid (pH 6-8) 2.87 8.5 -79.53 1 5 0 63 293.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-4-isobutylmorpholin-2-yl]methoxy]benzoic 2-[[(2S)-4-isobutylmorpholin-2-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.92 7.2 -60.3 0 5 -1 62 292.355 6 ↓
Mid Mid (pH 6-8) 2.92 9.22 -75.9 1 5 0 63 293.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-4-isobutylmorpholin-2-yl]methoxy]benzoic 2-[[(2R)-4-isobutylmorpholin-2-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.92 7.22 -60.35 0 5 -1 62 292.355 6 ↓
Mid Mid (pH 6-8) 2.92 9.23 -75.87 1 5 0 63 293.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2,4-difluorophenoxy)methyl]-N-ethyl-morpholine-4-carboxamide (2S)-2-[(2,4-difluorophenoxy)met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.69 4.68 -12.75 1 5 0 51 300.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2,4-difluorophenoxy)methyl]-N-ethyl-morpholine-4-carboxamide (2R)-2-[(2,4-difluorophenoxy)met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.69 4.69 -14.64 1 5 0 51 300.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-allyl-2-[(2,4-difluorophenoxy)methyl]morpholine-4-carboxamide (2S)-N-allyl-2-[(2,4-difluorophe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.96 5.23 -14.03 1 5 0 51 312.316 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-allyl-2-[(2,4-difluorophenoxy)methyl]morpholine-4-carboxamide (2R)-N-allyl-2-[(2,4-difluorophe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.96 5.24 -12.23 1 5 0 51 312.316 5 ↓

Parameters Provided:

ring.id = 547
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 = 547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=547&filter.purchasability=annotated

Embed Link to Results