UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(4-benzyl-2,3-dioxo-piperazin-1-yl)-N-(3-ethoxypropyl)piperidine-1-carboxamide 4-(4-benzyl-2,3-dioxo-piperazin-…

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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) 1.53 8.57 -28.35 1 8 0 82 416.522 8 ↓

Analogs

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Popular Name: 4-(4-benzyl-2,3-dioxo-piperazin-1-yl)-N-[(1R)-1-methylpropyl]piperidine-1-carboxamide 4-(4-benzyl-2,3-dioxo-piperazin-…

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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) 2.10 9.53 -27.89 1 7 0 73 386.496 5 ↓

Analogs

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Popular Name: 4-(4-benzyl-2,3-dioxo-piperazin-1-yl)-N-[(1S)-1-methylpropyl]piperidine-1-carboxamide 4-(4-benzyl-2,3-dioxo-piperazin-…

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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) 2.10 9.51 -29.25 1 7 0 73 386.496 5 ↓

Analogs

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Popular Name: 4-(4-benzyl-2,3-dioxo-piperazin-1-yl)-N-isobutyl-piperidine-1-carboxamide 4-(4-benzyl-2,3-dioxo-piperazin-…

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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) 2.02 9.3 -29.11 1 7 0 73 386.496 5 ↓

Analogs

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Popular Name: 4-(4-benzyl-2,3-dioxo-piperazin-1-yl)-N-(2-methoxyethyl)piperidine-1-carboxamide 4-(4-benzyl-2,3-dioxo-piperazin-…

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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) 0.88 6.87 -29.47 1 8 0 82 388.468 6 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.76 7.9 -27.63 1 9 0 99 402.451 6 ↓

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) 1.58 9.51 -27.5 1 9 0 99 430.505 7 ↓

Analogs

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Popular Name: 4-[2,3-dioxo-4-(p-tolylmethyl)piperazin-1-yl]-N-(3-ethoxypropyl)piperidine-1-carboxamide 4-[2,3-dioxo-4-(p-tolylmethyl)pi…

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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) 1.98 9.25 -28.46 1 8 0 82 430.549 8 ↓

Analogs

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Popular Name: 4-[2,3-dioxo-4-(p-tolylmethyl)piperazin-1-yl]-N-isopentyl-piperidine-1-carboxamide 4-[2,3-dioxo-4-(p-tolylmethyl)pi…

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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) 3.00 10.54 -27.74 1 7 0 73 414.55 6 ↓

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) 1.55 10.14 -33.75 1 9 0 99 444.532 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.21 8.6 -27.59 1 9 0 99 416.478 6 ↓

Parameters Provided:

ring.id = 374270
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 = 374270 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=374270&filter.purchasability=annotated

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