UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 2.06 8.45 -16.51 0 5 0 52 290.363 3 ↓

Analogs

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Popular Name: 2-methyl-1-(1-methyl-4-piperidyl)-6,7-dihydro-5H-indol-4-one 2-methyl-1-(1-methyl-4-piperidyl…

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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) 1.83 8.93 -56.4 1 3 1 26 247.362 1 ↓
Hi High (pH 8-9.5) 1.83 6.53 -9.87 0 3 0 25 246.354 1 ↓

Analogs

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Popular Name: 1-(1-methyl-4-piperidyl)-6,7-dihydro-5H-indol-4-one 1-(1-methyl-4-piperidyl)-6,7-dih…

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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) 1.61 8.7 -52.73 1 3 1 26 233.335 1 ↓
Hi High (pH 8-9.5) 1.61 6.33 -10.18 0 3 0 25 232.327 1 ↓

Analogs

12090929
12090929
12090924
12090924

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Popular Name: 2,6,6-trimethyl-1-(1-methyl-4-piperidyl)-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-(1-methyl-4-pi…

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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) 2.72 9.85 -56.94 1 3 1 26 275.416 1 ↓
Hi High (pH 8-9.5) 2.72 7.45 -9.36 0 3 0 25 274.408 1 ↓

Analogs

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Popular Name: 6,6-dimethyl-1-(1-methyl-4-piperidyl)-5,7-dihydroindol-4-one 6,6-dimethyl-1-(1-methyl-4-piper…

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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) 2.50 9.63 -52.77 1 3 1 26 261.389 1 ↓
Hi High (pH 8-9.5) 2.50 7.26 -9.62 0 3 0 25 260.381 1 ↓

Parameters Provided:

ring.id = 571372
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 = 571372 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571372&filter.purchasability=annotated

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