UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-methyl-N-(1H-pyrazol-4-ylmethyl)piperidine-2-carboxamide (2S)-N-methyl-N-(1H-pyrazol-4-yl…

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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) 0.05 3.07 -39.75 3 5 1 66 223.3 3 ↓
Mid Mid (pH 6-8) 0.05 1.84 -12.83 2 5 0 61 222.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-(1H-pyrazol-4-ylmethyl)piperidine-2-carboxamide (2R)-N-methyl-N-(1H-pyrazol-4-yl…

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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) 0.05 3.01 -38.68 3 5 1 66 223.3 3 ↓
Mid Mid (pH 6-8) 0.05 1.81 -12.13 2 5 0 61 222.292 3 ↓

Analogs

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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) 1.40 7.93 -17.78 0 7 0 68 336.436 5 ↓

Analogs

37800715
37800715
37800725
37800725
37800726
37800726
37800727
37800727
37800728
37800728

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Popular Name: (2R)-N-[(1-methylpyrazol-4-yl)methyl]-1-propyl-piperidine-2-carboxamide (2R)-N-[(1-methylpyrazol-4-yl)me…

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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) 1.00 5.82 -36.18 2 5 1 51 265.381 5 ↓
Hi High (pH 8-9.5) 1.00 3.73 -9.84 1 5 0 50 264.373 5 ↓

Analogs

37800715
37800715
37800725
37800725
37800726
37800726
37800727
37800727
37800728
37800728

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-methylpyrazol-4-yl)methyl]-1-propyl-piperidine-2-carboxamide (2S)-N-[(1-methylpyrazol-4-yl)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) 1.00 5.83 -35.58 2 5 1 51 265.381 5 ↓
Hi High (pH 8-9.5) 1.00 3.73 -9.85 1 5 0 50 264.373 5 ↓

Parameters Provided:

ring.id = 57053
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 = 57053 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=57053&filter.purchasability=annotated

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