UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20900687
20900687

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Popular Name: 1-methyl-2-(4-methylpiperidine-1-carbonyl)spiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-9-one 1-methyl-2-(4-methylpiperidine-1…

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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) 5.56 11.65 -13.09 0 5 0 60 409.526 1 ↓

Analogs

20900683
20900683
20900686
20900686
20900646
20900646
20900648
20900648
20900651
20900651

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Popular Name: 2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1-methyl-spiro[8H-furo[4,5-f]chromene-7,1'-cycloheptan 2-[(3R,5R)-3,5-dimethylpiperidin…

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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) 6.04 12.69 -13.17 0 5 0 60 423.553 1 ↓

Analogs

20900686
20900686
20900646
20900646
20900648
20900648
20900651
20900651
20900681
20900681

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1-methyl-spiro[8H-furo[4,5-f]chromene-7,1'-cycloheptan 2-[(3S,5R)-3,5-dimethylpiperidin…

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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) 6.04 12.38 -12.83 0 5 0 60 423.553 1 ↓

Analogs

20900646
20900646
20900648
20900648
20900651
20900651
20900681
20900681
20900683
20900683

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-1-methyl-spiro[8H-furo[4,5-f]chromene-7,1'-cycloheptan 2-[(3S,5S)-3,5-dimethylpiperidin…

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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) 6.04 12.65 -12.95 0 5 0 60 423.553 1 ↓

Analogs

20900671
20900671
20900673
20900673
20900675
20900675

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-2-(piperidine-1-carbonyl)spiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-9-one 1-methyl-2-(piperidine-1-carbony…

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) 5.32 11.24 -13.41 0 5 0 60 395.499 1 ↓

Parameters Provided:

ring.id = 82545
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrcn = adwords
iosrct = adnet
iocnl1 = google_adsense
iocnl3 = legacy

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 = 82545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82545&filter.purchasability=annotated

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