UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14548563
14548563
14548564
14548564
14548565
14548565

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(2-thienyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

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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) 4.78 8.83 -10.21 1 4 0 49 414.596 3 ↓

Analogs

14548564
14548564
14548565
14548565
14548562
14548562

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(2-thienyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

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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) 4.78 9.2 -10.78 1 4 0 49 414.596 3 ↓

Analogs

14548565
14548565
14548562
14548562
14548563
14548563

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(2-thienyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

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) 4.78 9.64 -9.57 1 4 0 49 414.596 3 ↓

Analogs

14548562
14548562
14548563
14548563
14548564
14548564

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(2-thienyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

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) 4.78 9.23 -11.96 1 4 0 49 414.596 3 ↓

Parameters Provided:

ring.id = 243243
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 = 243243 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=243243&filter.purchasability=annotated

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