UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3-aminophenyl)-N-[(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl]acetamide 2-(3-aminophenyl)-N-[(1S,2R,4S)-…

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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) 2.94 7.01 -8.7 3 3 0 55 286.419 3 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-[(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl]acetamide 2-(3-aminophenyl)-N-[(1R,2R,4R)-…

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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) 2.94 7.26 -8.81 3 3 0 55 286.419 3 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl]acetamide 2-(4-bromophenyl)-N-[(1S,2R,4S)-…

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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) 4.70 9.77 -8.02 1 2 0 29 350.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromophenyl)-N-[(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl]acetamide 2-(4-bromophenyl)-N-[(1R,2R,4R)-…

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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) 4.70 10.02 -8.19 1 2 0 29 350.3 3 ↓

Analogs

12910625
12910625

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Popular Name: 2-[3-(trifluoromethyl)phenyl]-N-[(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl]acetamide 2-[3-(trifluoromethyl)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) 4.76 10.16 -8.82 1 2 0 29 339.401 4 ↓

Analogs

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Popular Name: 2-(4-nitrophenyl)-N-[(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl]acetamide 2-(4-nitrophenyl)-N-[(1S,2R,4S)-…

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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) 3.85 9.86 -12.57 1 5 0 75 316.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-nitrophenyl)-N-[(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl]acetamide 2-(4-nitrophenyl)-N-[(1R,2R,4R)-…

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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) 3.85 10.1 -12.68 1 5 0 75 316.401 4 ↓

Parameters Provided:

ring.id = 36060
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 = 36060 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=36060&filter.purchasability=annotated

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