UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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) 2.25 6.63 -12.34 1 5 0 59 282.384 5 ↓

Analogs

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Popular Name: (2S)-N-[(1S)-1-cyclopropylethyl]-N-(2-methoxyethyl)piperidine-2-carboxamide (2S)-N-[(1S)-1-cyclopropylethyl]…

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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) 1.53 5.75 -31.14 2 4 1 46 255.382 6 ↓
Hi High (pH 8-9.5) 1.53 4.52 -7.73 1 4 0 42 254.374 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-cyclopropylethyl]-N-(2-methoxyethyl)piperidine-2-carboxamide (2S)-N-[(1R)-1-cyclopropylethyl]…

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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) 1.53 5.9 -31.45 2 4 1 46 255.382 6 ↓
Hi High (pH 8-9.5) 1.53 4.65 -8.48 1 4 0 42 254.374 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-cyclopropylethyl]-N-(2-methoxyethyl)piperidine-2-carboxamide (2R)-N-[(1S)-1-cyclopropylethyl]…

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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) 1.53 5.75 -34.78 2 4 1 46 255.382 6 ↓
Hi High (pH 8-9.5) 1.53 4.63 -6.31 1 4 0 42 254.374 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-cyclopropylethyl]-N-(2-methoxyethyl)piperidine-2-carboxamide (2R)-N-[(1R)-1-cyclopropylethyl]…

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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) 1.53 5.89 -34.83 2 4 1 46 255.382 6 ↓
Hi High (pH 8-9.5) 1.53 4.76 -7.02 1 4 0 42 254.374 6 ↓

Analogs

36200147
36200147
36200149
36200149

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Popular Name: (2S)-N-(cyclopropylmethyl)-N-methyl-piperidine-2-carboxamide (2S)-N-(cyclopropylmethyl)-N-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) 1.21 5.13 -35.35 2 3 1 37 197.302 3 ↓
Hi High (pH 8-9.5) 1.21 3.9 -7.83 1 3 0 32 196.294 3 ↓

Analogs

36200147
36200147
36200149
36200149

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(cyclopropylmethyl)-N-methyl-piperidine-2-carboxamide (2R)-N-(cyclopropylmethyl)-N-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) 1.21 5.06 -34.99 2 3 1 37 197.302 3 ↓
Hi High (pH 8-9.5) 1.21 3.87 -7.26 1 3 0 32 196.294 3 ↓

Parameters Provided:

ring.id = 436186
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 = 436186 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=436186&filter.purchasability=annotated

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