UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentyl]-3-ethyl-urea 1-[1-(7-ethoxy-3,4-dihydro-1H-is…

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) 2.75 6.79 -16.7 2 6 0 71 359.47 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentanecarbonitrile 1-(7-ethoxy-3,4-dihydro-1H-isoqu…

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) 2.73 8.29 -9.19 0 4 0 53 298.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-cyclopentyl-methanone (5-amino-3,4-dihydro-1H-isoquino…

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) 2.27 6.26 -8.22 2 3 0 46 244.338 1 ↓

Analogs

41065264
41065264
41065273
41065273

Draw Identity 99% 90% 80% 70%

Popular Name: (1-aminocyclopentyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (1-aminocyclopentyl)-(7-hydroxy-…

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) 1.43 2.75 -54.48 4 4 1 68 261.345 1 ↓
Mid Mid (pH 6-8) 1.43 2.55 -8.45 3 4 0 67 260.337 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentanecarbonitrile 1-(3,4-dihydro-1H-isoquinoline-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) 2.32 8.07 -7.87 0 3 0 44 254.333 1 ↓

Parameters Provided:

ring.id = 128978
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 = 128978 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=128978&filter.purchasability=annotated

Embed Link to Results