UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(4-methoxyphenyl)methyl]cyclohexan 4-[[(3,4-dioxo-2-pyrrolidin-1-yl…

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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) -0.57 3.79 -35.47 3 7 1 94 426.537 6 ↓
Hi High (pH 8-9.5) -0.57 4.41 -23.96 2 7 0 97 425.529 6 ↓
Mid Mid (pH 6-8) -0.57 4.67 -98.74 4 7 2 96 427.545 6 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(1S)-1-phenylethyl]cyclohexanecarb 4-[[(3,4-dioxo-2-pyrrolidin-1-yl…

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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) -0.07 5.18 -29.59 3 6 1 85 410.538 5 ↓
Hi High (pH 8-9.5) -0.07 6.12 -21.67 2 6 0 88 409.53 5 ↓
Mid Mid (pH 6-8) -0.07 6.32 -105.75 4 6 2 87 411.546 5 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(1R)-1-phenylethyl]cyclohexanecarb 4-[[(3,4-dioxo-2-pyrrolidin-1-yl…

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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) -0.07 5.18 -29.9 3 6 1 85 410.538 5 ↓
Hi High (pH 8-9.5) -0.07 5.97 -23.5 2 6 0 88 409.53 5 ↓
Mid Mid (pH 6-8) -0.07 6.23 -96.88 4 6 2 87 411.546 5 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(2-methoxyphenyl)methyl]cyclohexan 4-[[(3,4-dioxo-2-pyrrolidin-1-yl…

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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) -0.62 3.83 -35.53 3 7 1 94 426.537 6 ↓
Hi High (pH 8-9.5) -0.62 4.44 -24.64 2 7 0 97 425.529 6 ↓
Mid Mid (pH 6-8) -0.62 4.71 -96.19 4 7 2 96 427.545 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexan 4-[[(3,4-dioxo-2-pyrrolidin-1-yl…

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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) -0.59 3.79 -35.55 3 7 1 94 426.537 6 ↓
Hi High (pH 8-9.5) -0.59 4.58 -22.29 2 7 0 97 425.529 6 ↓
Mid Mid (pH 6-8) -0.59 4.78 -106.59 4 7 2 96 427.545 6 ↓

Parameters Provided:

ring.id = 57171
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 = 57171 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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