UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6,7-dimethoxy-1-(1-methyl-4-piperidyl)-1,2,3,4-tetrahydroisoquinoline (1R)-6,7-dimethoxy-1-(1-methyl-4…

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) 2.10 7.48 -111.54 3 4 2 40 292.423 3 ↓
Mid Mid (pH 6-8) 2.10 6.55 -40.43 2 4 1 35 291.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6,7-dimethoxy-1-(1-methyl-4-piperidyl)-1,2,3,4-tetrahydroisoquinoline (1S)-6,7-dimethoxy-1-(1-methyl-4…

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) 2.10 7.48 -111.59 3 4 2 40 292.423 3 ↓
Mid Mid (pH 6-8) 2.10 6.39 -40.04 2 4 1 35 291.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6,7-dimethoxy-2-methyl-1-(4-piperidyl)-3,4-dihydro-1H-isoquinoline (1S)-6,7-dimethoxy-2-methyl-1-(4…

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) 1.75 0.15 -106.16 3 4 2 40 292.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6,7-dimethoxy-2-methyl-1-(4-piperidyl)-3,4-dihydro-1H-isoquinoline (1R)-6,7-dimethoxy-2-methyl-1-(4…

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) 1.75 0.16 -111.38 3 4 2 40 292.423 3 ↓

Analogs

19862810
19862810
19862813
19862813
8535775
8535775
8535776
8535776

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-ethyl-1-(4-piperidyl)-3,4-dihydro-1H-isoquinoline (1S)-2-ethyl-1-(4-piperidyl)-3,4…

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) 2.50 -0.19 -101.16 3 2 2 21 246.398 2 ↓

Analogs

19862810
19862810
19862813
19862813
8535775
8535775
8535776
8535776

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-ethyl-1-(4-piperidyl)-3,4-dihydro-1H-isoquinoline (1R)-2-ethyl-1-(4-piperidyl)-3,4…

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) 2.50 -0.2 -101.16 3 2 2 21 246.398 2 ↓

Parameters Provided:

ring.id = 24449
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 = 24449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24449&filter.purchasability=annotated

Embed Link to Results