UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]morpholine 3,3-dimethyl-4-[[(3S)-1,2,3,4-te…

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) 2.16 5.57 -35.49 2 3 1 26 261.389 2 ↓
Mid Mid (pH 6-8) 2.16 3.63 -3.37 1 3 0 24 260.381 2 ↓
Mid Mid (pH 6-8) 2.16 4.94 -43.7 2 3 1 29 261.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-4-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]morpholine 3,3-dimethyl-4-[[(3R)-1,2,3,4-te…

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) 2.16 6.97 -33.67 2 3 1 26 261.389 2 ↓
Mid Mid (pH 6-8) 2.16 4.83 -3.17 1 3 0 24 260.381 2 ↓
Mid Mid (pH 6-8) 2.16 4.94 -43.69 2 3 1 29 261.389 2 ↓

Analogs

42460297
42460297
42460299
42460299

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]morpholine (2S,6S)-2,6-dimethyl-4-[[(3S)-1,…

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) 2.08 6.45 -38.3 2 3 1 26 261.389 2 ↓
Mid Mid (pH 6-8) 2.08 5.03 -3.15 1 3 0 24 260.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2,2,6-trimethyl-4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]morpholine (6R)-2,2,6-trimethyl-4-[[(3S)-1,…

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) 2.53 7.09 -38.34 2 3 1 26 275.416 2 ↓
Mid Mid (pH 6-8) 2.53 5.6 -3.23 1 3 0 24 274.408 2 ↓
Mid Mid (pH 6-8) 2.53 6.9 -41.01 2 3 1 29 275.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2,2,6-trimethyl-4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]morpholine (6S)-2,2,6-trimethyl-4-[[(3S)-1,…

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) 2.53 7.08 -38.36 2 3 1 26 275.416 2 ↓
Mid Mid (pH 6-8) 2.53 5.63 -3.25 1 3 0 24 274.408 2 ↓
Mid Mid (pH 6-8) 2.53 6.94 -41 2 3 1 29 275.416 2 ↓

Parameters Provided:

ring.id = 541516
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 = 541516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541516&filter.purchasability=annotated

Embed Link to Results