UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-2-thieno[3,2-c]pyridin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-thieno[3,2-c]pyridin-4-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) 2.22 7.59 -105.21 4 3 2 45 297.427 2 ↓
Hi High (pH 8-9.5) 2.22 7.08 -47.6 3 3 1 44 296.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-2-thieno[3,2-c]pyridin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-thieno[3,2-c]pyridin-4-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) 2.22 7.55 -105.06 4 3 2 45 297.427 2 ↓
Hi High (pH 8-9.5) 2.22 7.08 -47.69 3 3 1 44 296.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5,8-dimethoxy-2-thieno[3,2-c]pyridin-4-yl-3,4-dihydro-1H-isoquinolin-4-ol (4R)-5,8-dimethoxy-2-thieno[3,2-…

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) 2.45 6.78 -32.61 2 5 1 56 343.428 3 ↓
Hi High (pH 8-9.5) 2.45 6.3 -10.41 1 5 0 55 342.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5,8-dimethoxy-2-thieno[3,2-c]pyridin-4-yl-3,4-dihydro-1H-isoquinolin-4-ol (4S)-5,8-dimethoxy-2-thieno[3,2-…

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) 2.45 6.75 -32.55 2 5 1 56 343.428 3 ↓
Hi High (pH 8-9.5) 2.45 6.28 -10.48 1 5 0 55 342.42 3 ↓

Parameters Provided:

ring.id = 109393
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 = 109393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=109393&filter.purchasability=annotated

Embed Link to Results