UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11839087
11839087

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Popular Name: N-isopropyl-1-[1-[(2S)-1-methylpiperidine-2-carbonyl]-4-piperidyl]piperidine-4-carboxamide N-isopropyl-1-[1-[(2S)-1-methylp…

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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) 1.56 -0.66 -95.25 3 6 2 58 380.577 4 ↓

Analogs

11839086
11839086

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-1-[1-[(2R)-1-methylpiperidine-2-carbonyl]-4-piperidyl]piperidine-4-carboxamide N-isopropyl-1-[1-[(2R)-1-methylp…

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) 1.56 -0.86 -99.67 3 6 2 58 380.577 4 ↓

Analogs

36192170
36192170
36192171
36192171

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Popular Name: [(2S)-2-piperidyl]-[4-(1-piperidyl)-1-piperidyl]methanone [(2S)-2-piperidyl]-[4-(1-piperid…

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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) 1.67 7.5 -88.8 3 4 2 41 281.444 2 ↓
Hi High (pH 8-9.5) 1.67 6.25 -42.68 2 4 1 37 280.436 2 ↓

Analogs

36192170
36192170
36192171
36192171

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-piperidyl]-[4-(1-piperidyl)-1-piperidyl]methanone [(2R)-2-piperidyl]-[4-(1-piperid…

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) 1.67 7.46 -89.9 3 4 2 41 281.444 2 ↓
Hi High (pH 8-9.5) 1.67 6.22 -41.27 2 4 1 37 280.436 2 ↓

Parameters Provided:

ring.id = 58075
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 = 58075 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=58075&filter.purchasability=annotated

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