UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2582293
2582293
12570735
12570735

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Popular Name: 2-methyl-1-[[(3S)-tetrahydropyran-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 2-methyl-1-[[(3S)-tetrahydropyra…

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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) 2.17 7.52 -13.27 0 3 0 31 247.338 2 ↓

Analogs

2582293
2582293
12570735
12570735

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1-[[(3R)-tetrahydropyran-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 2-methyl-1-[[(3R)-tetrahydropyra…

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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) 2.17 7.55 -13.34 0 3 0 31 247.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-tetrahydropyran-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(3S)-tetrahydropyran-3-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) 1.95 7.33 -12.82 0 3 0 31 233.311 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-tetrahydropyran-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(3R)-tetrahydropyran-3-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) 1.95 6.99 -12.72 0 3 0 31 233.311 2 ↓

Analogs

2582293
2582293
12570743
12570743

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6,6-trimethyl-1-[[(3S)-tetrahydropyran-3-yl]methyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[[(3S)-tetrahy…

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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) 3.06 8.43 -12.57 0 3 0 31 275.392 2 ↓

Analogs

2582293
2582293
12570743
12570743

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6,6-trimethyl-1-[[(3R)-tetrahydropyran-3-yl]methyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[[(3R)-tetrahy…

Find On: PubMed — Wikipedia — Google

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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) 3.06 8.48 -12.84 0 3 0 31 275.392 2 ↓

Analogs

2582293
2582293
12570735
12570735

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-1-[[(3S)-tetrahydropyran-3-yl]methyl]-5,7-dihydroindol-4-one 6,6-dimethyl-1-[[(3S)-tetrahydro…

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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) 2.84 8.25 -12.3 0 3 0 31 261.365 2 ↓

Analogs

2582293
2582293
12570735
12570735

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-1-[[(3R)-tetrahydropyran-3-yl]methyl]-5,7-dihydroindol-4-one 6,6-dimethyl-1-[[(3R)-tetrahydro…

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) 2.84 7.91 -12.17 0 3 0 31 261.365 2 ↓

Parameters Provided:

ring.id = 571634
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 = 571634 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571634&filter.purchasability=annotated

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