UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-(2-chloro-4-methoxy-phenyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]oxamide N'-(2-chloro-4-methoxy-phenyl)-N…

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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) 1.72 4.74 -36.86 3 7 1 75 397.927 9 ↓
Hi High (pH 8-9.5) 1.72 2.46 -6.71 2 7 0 74 396.919 9 ↓
Hi High (pH 8-9.5) 1.72 4.73 -41.13 3 7 1 75 397.927 9 ↓

Analogs

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Popular Name: N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-(o-tolyl)oxamide N-[4-(4-ethylpiperazin-1-yl)buty…

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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) 1.46 5.68 -36.99 3 6 1 66 347.483 8 ↓
Hi High (pH 8-9.5) 1.46 3.4 -6.98 2 6 0 65 346.475 8 ↓

Analogs

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Popular Name: N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-(2,4,6-trimethylphenyl)oxamide N-[4-(4-ethylpiperazin-1-yl)buty…

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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) 1.33 7.09 -37.1 3 6 1 66 375.537 8 ↓
Hi High (pH 8-9.5) 1.33 4.81 -7.05 2 6 0 65 374.529 8 ↓

Analogs

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Popular Name: N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-(4-methoxyphenyl)oxamide N-[4-(4-ethylpiperazin-1-yl)buty…

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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) 1.12 4.12 -38.29 3 7 1 75 363.482 9 ↓
Hi High (pH 8-9.5) 1.12 1.84 -8.05 2 7 0 74 362.474 9 ↓

Analogs

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Popular Name: N'-(4-chloro-2-methyl-phenyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]oxamide N'-(4-chloro-2-methyl-phenyl)-N-…

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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) 2.12 6.19 -36.75 3 6 1 66 381.928 8 ↓
Hi High (pH 8-9.5) 2.12 3.91 -6.3 2 6 0 65 380.92 8 ↓

Analogs

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Popular Name: N'-(3-chloro-4-methoxy-phenyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]oxamide N'-(3-chloro-4-methoxy-phenyl)-N…

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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) 1.72 4.68 -39.67 3 7 1 75 397.927 9 ↓
Hi High (pH 8-9.5) 1.72 2.4 -9.5 2 7 0 74 396.919 9 ↓

Analogs

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Popular Name: N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-(4-methylsulfanylphenyl)oxamide N-[4-(4-ethylpiperazin-1-yl)buty…

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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) 1.50 5.85 -37.56 3 6 1 66 379.55 9 ↓
Hi High (pH 8-9.5) 1.50 3.57 -7.29 2 6 0 65 378.542 9 ↓

Parameters Provided:

ring.id = 142818
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 = 142818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=142818&filter.purchasability=annotated

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