UCSF
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Analogs

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

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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) 0.25 4.96 -40.58 3 7 1 94 434.516 5 ↓
Mid Mid (pH 6-8) 0.25 5.74 -24.45 2 7 0 97 433.508 5 ↓

Analogs

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

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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) 0.28 4.97 -38.66 3 7 1 94 434.516 5 ↓
Mid Mid (pH 6-8) 0.28 5.74 -21.8 2 7 0 97 433.508 5 ↓

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzami N-(2,5-dimethoxyphenyl)-4-[[[2-(…

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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) 0.26 4.36 -39.65 3 8 1 103 464.542 6 ↓
Mid Mid (pH 6-8) 0.26 5.14 -23.48 2 8 0 106 463.534 6 ↓

Analogs

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Popular Name: N-(4-isopropylphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(4-isopropylphenyl)-4-[[[2-(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) 1.73 7.58 -37.35 3 6 1 85 446.571 5 ↓
Mid Mid (pH 6-8) 1.73 8.36 -20.8 2 6 0 88 445.563 5 ↓

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]b N-(3-chloro-4-methoxy-phenyl)-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) 0.88 5.52 -41.01 3 7 1 94 468.961 5 ↓
Mid Mid (pH 6-8) 0.88 6.29 -24.63 2 7 0 97 467.953 5 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(4-fluorophenyl)-4-[[[2-(4-met…

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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) 0.38 5.74 -38.25 3 6 1 85 422.48 4 ↓
Mid Mid (pH 6-8) 0.39 6.52 -21.21 2 6 0 88 421.472 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.23 5.08 -37.45 3 7 1 94 434.516 5 ↓
Mid Mid (pH 6-8) 0.23 5.86 -20.77 2 7 0 97 433.508 5 ↓

Parameters Provided:

ring.id = 55183
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 = 55183 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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