UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R,6R,7S)-5-keto-2,7-dimethyl-4-(5-methyl-2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxyl (4R,6R,7S)-5-keto-2,7-dimethyl-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) 4.22 13.96 -22.18 1 6 0 82 463.621 9 ↓

Analogs

33673844
33673844
33673845
33673845
33673846
33673846
33673847
33673847
33936424
33936424

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Popular Name: (4R,6R,7S)-5-keto-2,7-dimethyl-4-(5-methyl-2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxyl (4R,6R,7S)-5-keto-2,7-dimethyl-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) 3.70 11.84 -22.32 1 6 0 82 403.5 6 ↓

Analogs

16577805
16577805

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Popular Name: 2-[[(4R)-3-cyano-7,7-dimethyl-5-oxo-4-(2-thienyl)-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide 2-[[(4R)-3-cyano-7,7-dimethyl-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) 1.96 6.49 -28.36 3 5 0 96 373.503 4 ↓
Mid Mid (pH 6-8) 2.46 4.98 -15.38 2 5 0 96 373.503 4 ↓
Mid Mid (pH 6-8) 2.30 5.12 -15.16 2 5 0 96 373.503 4 ↓

Analogs

16577803
16577803

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Popular Name: 2-[[(4S)-3-cyano-7,7-dimethyl-5-oxo-4-(2-thienyl)-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide 2-[[(4S)-3-cyano-7,7-dimethyl-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) 1.96 6.49 -28.43 3 5 0 96 373.503 4 ↓
Mid Mid (pH 6-8) 2.46 4.98 -15.32 2 5 0 96 373.503 4 ↓
Mid Mid (pH 6-8) 2.30 5.13 -15.28 2 5 0 96 373.503 4 ↓

Parameters Provided:

ring.id = 243648
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 = 243648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=243648&filter.purchasability=annotated

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