UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9159567
9159567
9159568
9159568

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Popular Name: (1S,2S,3aR)-1-(4-isobutylbenzoyl)-2-o-phenetyl-spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-in (1S,2S,3aR)-1-(4-isobutylbenzoyl…

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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) 7.22 19.12 -17.77 0 5 0 64 581.712 7 ↓

Analogs

8917741
8917741
8917742
8917742
9088647
9088647
9088648
9088648
9089652
9089652

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Popular Name: (1R,2S,3aS)-1-(4-isobutylbenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3 (1R,2S,3aS)-1-(4-isobutylbenzoyl…

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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) 7.34 19.19 -14.28 0 5 0 64 567.685 6 ↓

Analogs

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Popular Name: (1R,2R,3aS)-7-fluoro-1-m-anisoyl-2-o-phenetyl-spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-ind (1R,2R,3aS)-7-fluoro-1-m-anisoyl…

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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) 6.09 15.81 -18.39 0 6 0 73 573.62 6 ↓

Analogs

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Popular Name: (1R,2S,3aS)-2-(2-chlorophenyl)-7-fluoro-1-m-anisoyl-spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3, (1R,2S,3aS)-2-(2-chlorophenyl)-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) 6.33 14.83 -17.77 0 5 0 64 564.012 4 ↓

Analogs

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Popular Name: (1R,2R,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2-thenoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinol (1R,2R,3aS)-7-chloro-2-(3,4-dime…

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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) 6.21 0.32 -14.35 0 6 0 72 582.077 5 ↓

Analogs

35843342
35843342
35843343
35843343
35843344
35843344

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Popular Name: (1S,2S,3aR)-7-chloro-1-m-anisoyl-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3, (1S,2S,3aR)-7-chloro-1-m-anisoyl…

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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) 6.72 15.25 -17.11 0 6 0 73 576.048 5 ↓

Parameters Provided:

ring.id = 229398
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 = 229398 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=229398&filter.purchasability=annotated

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