UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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 5.96 -22.71 1 7 0 89 348.399 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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 5.85 -22.3 1 7 0 89 348.399 4 ↓

Analogs

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Popular Name: N-[[(2R)-1-(3-methyl-4-oxo-6,7-dihydro-5H-benzofuran-2-carbonyl)-2-piperidyl]methyl]methanesulfonami N-[[(2R)-1-(3-methyl-4-oxo-6,7-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) 1.34 5.09 -22.72 1 7 0 97 368.455 4 ↓

Analogs

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Popular Name: N-[[(2S)-1-(3-methyl-4-oxo-6,7-dihydro-5H-benzofuran-2-carbonyl)-2-piperidyl]methyl]methanesulfonami N-[[(2S)-1-(3-methyl-4-oxo-6,7-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) 1.34 4.47 -17.61 1 7 0 97 368.455 4 ↓

Analogs

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Popular Name: N-isopropyl-1-(3-methyl-4-oxo-6,7-dihydro-5H-benzofuran-2-carbonyl)piperidine-4-carboxamide N-isopropyl-1-(3-methyl-4-oxo-6,…

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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) 1.83 7.06 -21.98 1 6 0 80 346.427 3 ↓

Analogs

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Popular Name: 3-methyl-2-[(2S)-2-methylpiperidine-1-carbonyl]-6,7-dihydro-5H-benzofuran-4-one 3-methyl-2-[(2S)-2-methylpiperid…

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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) 2.52 7.76 -12.94 0 4 0 51 275.348 1 ↓

Analogs

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Popular Name: 3-methyl-2-[(2R)-2-methylpiperidine-1-carbonyl]-6,7-dihydro-5H-benzofuran-4-one 3-methyl-2-[(2R)-2-methylpiperid…

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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) 2.52 7.86 -12.97 0 4 0 51 275.348 1 ↓

Analogs

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Popular Name: 3-methyl-2-[(3S)-3-methylpiperidine-1-carbonyl]-6,7-dihydro-5H-benzofuran-4-one 3-methyl-2-[(3S)-3-methylpiperid…

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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) 2.43 7.84 -13.78 0 4 0 51 275.348 1 ↓

Analogs

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Popular Name: 3-methyl-2-[(3R)-3-methylpiperidine-1-carbonyl]-6,7-dihydro-5H-benzofuran-4-one 3-methyl-2-[(3R)-3-methylpiperid…

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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) 2.43 7.85 -13.57 0 4 0 51 275.348 1 ↓

Analogs

41686940
41686940

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Popular Name: 3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-benzofuran-4-one 3-methyl-2-(piperidine-1-carbony…

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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) 2.19 7.25 -13.82 0 4 0 51 261.321 1 ↓

Analogs

41686917
41686917

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Popular Name: 3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-benzofuran-4-one 3-methyl-2-(4-methylpiperidine-1…

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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) 2.43 7.86 -13.68 0 4 0 51 275.348 1 ↓

Parameters Provided:

ring.id = 65814
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 = 65814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=65814&filter.purchasability=annotated

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