UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.23 -39.39 3 8 1 103 470.59 6 ↓
Mid Mid (pH 6-8) 0.07 5.01 -23.58 2 8 0 106 469.582 6 ↓
Mid Mid (pH 6-8) 0.07 5.81 -21.9 2 8 0 106 469.582 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.45 5.1 -31.2 3 7 1 94 440.564 5 ↓
Hi High (pH 8-9.5) 0.45 5.88 -22.59 2 7 0 97 439.556 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.48 5.1 -31.62 3 7 1 94 440.564 5 ↓
Hi High (pH 8-9.5) 0.48 5.88 -24.02 2 7 0 97 439.556 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.07 6.49 -37.25 3 6 1 85 444.983 4 ↓
Hi High (pH 8-9.5) 1.07 7.27 -21.49 2 6 0 88 443.975 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.85 5.31 -41.71 3 7 1 94 454.591 6 ↓
Mid Mid (pH 6-8) 0.85 6.1 -27.55 2 7 0 97 453.583 6 ↓
Mid Mid (pH 6-8) 0.85 6.85 -21.49 2 7 0 97 453.583 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.46 4.49 -31.95 3 8 1 103 470.59 6 ↓
Mid Mid (pH 6-8) 0.46 4.63 -28.3 2 8 0 106 469.582 6 ↓
Mid Mid (pH 6-8) 0.46 5.27 -25.06 2 8 0 106 469.582 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.29 6.36 -43.84 3 7 1 102 452.575 5 ↓
Hi High (pH 8-9.5) 0.29 7.16 -28.78 2 7 0 105 451.567 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.93 7.72 -29.96 3 6 1 85 452.619 5 ↓
Hi High (pH 8-9.5) 1.93 8.5 -22.12 2 6 0 88 451.611 5 ↓

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]cyclohexane N-(2-methoxyphenyl)-4-[[[2-(4-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.43 5.34 -35.38 3 7 1 94 440.564 5 ↓
Hi High (pH 8-9.5) 0.43 6.12 -19.76 2 7 0 97 439.556 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.18 3.34 -42.23 3 8 1 103 456.563 6 ↓
Mid Mid (pH 6-8) -0.18 4.09 -29.49 2 8 0 106 455.555 6 ↓
Mid Mid (pH 6-8) -0.18 5.1 -26.59 2 8 0 106 455.555 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.22 2.84 -37.98 3 8 1 103 456.563 6 ↓
Mid Mid (pH 6-8) 0.22 3.61 -25.31 2 8 0 106 455.555 6 ↓
Mid Mid (pH 6-8) 0.22 4.62 -20.64 2 8 0 106 455.555 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]-N-(4-ethoxyphenyl)cyclohexanecarboxamide 4-[[[3,4-dioxo-2-(1-piperidyl)cy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.61 4.5 -40.32 3 7 1 94 440.564 6 ↓
Mid Mid (pH 6-8) 0.61 5.28 -27.09 2 7 0 97 439.556 6 ↓
Mid Mid (pH 6-8) 0.61 6.1 -24.33 2 7 0 97 439.556 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.19 4.56 -33.44 3 7 1 94 426.537 5 ↓
Mid Mid (pH 6-8) 0.19 4.34 -24.73 2 7 0 97 425.529 5 ↓
Mid Mid (pH 6-8) 0.19 5.33 -20.05 2 7 0 97 425.529 5 ↓

Parameters Provided:

ring.id = 57296
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 = 57296 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57296&filter.purchasability=annotated

Embed Link to Results