UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12402374
12402374
12411776
12411776
12411777
12411777
12363600
12363600
12363602
12363602

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Popular Name: 2-[(4S)-4-(4-allyloxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahy 2-[(4S)-4-(4-allyloxyphenyl)-7,7…

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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) 5.53 3.91 -13.15 0 5 0 70 486.637 5 ↓

Analogs

12411776
12411776
12402373
12402373
12363600
12363600

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-4-(4-allyloxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahy 2-[(4R)-4-(4-allyloxyphenyl)-7,7…

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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) 5.53 3.79 -12.87 0 5 0 70 486.637 5 ↓

Analogs

12402376
12402376
12402383
12402383
12402384
12402384
12428398
12428398
12428399
12428399

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Popular Name: 2-[(4R)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetra 2-[(4R)-4-(2,3-dichlorophenyl)-7…

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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) 5.62 3.15 -13.02 0 4 0 61 499.463 2 ↓

Analogs

12402383
12402383
12402384
12402384
12428398
12428398
12428399
12428399
12402375
12402375

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetra 2-[(4S)-4-(2,3-dichlorophenyl)-7…

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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) 5.62 3.17 -13.42 0 4 0 61 499.463 2 ↓

Parameters Provided:

ring.id = 101106
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 = 101106 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=101106&filter.purchasability=annotated

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