UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12402386
12402386
1429598
1429598

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Popular Name: 2-[(4S)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexah 2-[(4S)-4-(4-fluorophenyl)-7,7-d…

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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) 6.00 4.21 -11.72 0 4 0 61 476.617 2 ↓

Analogs

12402385
12402385
1429598
1429598

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Popular Name: 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexah 2-[(4R)-4-(4-fluorophenyl)-7,7-d…

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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) 6.00 4.33 -11.47 0 4 0 61 476.617 2 ↓

Analogs

12402388
12402388
1432339
1432339
1432340
1432340

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Popular Name: 2-[(4S)-7,7-dimethyl-4-(3-nitrophenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahy 2-[(4S)-7,7-dimethyl-4-(3-nitrop…

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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) 5.77 4.11 -15.85 0 7 0 107 503.624 3 ↓

Analogs

12402387
12402387
1432339
1432339

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Popular Name: 2-[(4R)-7,7-dimethyl-4-(3-nitrophenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahy 2-[(4R)-7,7-dimethyl-4-(3-nitrop…

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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) 5.77 4.12 -15.24 0 7 0 107 503.624 3 ↓

Analogs

12402390
12402390
12413280
12413280
12413282
12413282
12462755
12462755
12462756
12462756

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Popular Name: 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-phenyl-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloo 2-[(4S)-7,7-dimethyl-2,5-dioxo-4…

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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) 5.84 3.6 -12.61 0 4 0 61 458.627 2 ↓

Analogs

12413280
12413280
12413282
12413282
12462755
12462755
12462756
12462756
12402389
12402389

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Popular Name: 2-[(4R)-7,7-dimethyl-2,5-dioxo-4-phenyl-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloo 2-[(4R)-7,7-dimethyl-2,5-dioxo-4…

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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) 5.84 3.59 -11.86 0 4 0 61 458.627 2 ↓

Analogs

12402392
12402392
1430168
1430168
1430169
1430169

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Popular Name: 2-[(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexah 2-[(4R)-4-(2-fluorophenyl)-7,7-d…

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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) 5.48 4.27 -14.48 0 4 0 61 476.617 2 ↓

Analogs

12402391
12402391
1430168
1430168

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Popular Name: 2-[(4S)-4-(2-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexah 2-[(4S)-4-(2-fluorophenyl)-7,7-d…

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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) 5.48 4.27 -13.77 0 4 0 61 476.617 2 ↓

Parameters Provided:

ring.id = 101127
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 = 101127 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=101127&filter.purchasability=annotated

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