UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-chlorophenyl)methyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-[[(2R)-…

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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) 4.66 12.56 -72.12 2 6 1 71 523.078 6 ↓
Hi High (pH 8-9.5) 4.66 10.27 -30.72 1 6 0 70 522.07 6 ↓

Analogs

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Popular Name: (4-chlorophenyl)methyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-[[(2S)-…

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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) 4.66 12.04 -70.2 2 6 1 71 523.078 6 ↓
Hi High (pH 8-9.5) 4.66 9.67 -32.27 1 6 0 70 522.07 6 ↓

Analogs

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Popular Name: (2,5-dimethylphenyl)methyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-dioxo-BLAHcarboxamide (2,5-dimethylphenyl)methyl-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) 4.81 13.67 -73.22 2 6 1 71 516.687 6 ↓

Analogs

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Popular Name: (2,5-dimethylphenyl)methyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-dioxo-BLAHcarboxamide (2,5-dimethylphenyl)methyl-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) 4.81 12.84 -69.88 2 6 1 71 516.687 6 ↓

Analogs

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Popular Name: benzyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-dioxo-BLAHcarboxamide benzyl-N-[[(2R)-1-ethylpyrrolidi…

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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) 3.98 12.04 -74.09 2 6 1 71 488.633 6 ↓
Hi High (pH 8-9.5) 3.98 9.75 -33.35 1 6 0 70 487.625 6 ↓

Analogs

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Popular Name: benzyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-dioxo-BLAHcarboxamide benzyl-N-[[(2S)-1-ethylpyrrolidi…

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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) 3.98 11.49 -72.3 2 6 1 71 488.633 6 ↓
Hi High (pH 8-9.5) 3.98 9.12 -34.89 1 6 0 70 487.625 6 ↓

Parameters Provided:

ring.id = 70129
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 = 70129 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=70129&filter.purchasability=annotated

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