UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11838695
11838695
12049006
12049006
12049009
12049009
12204064
12204064
12204070
12204070

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Popular Name: (5S)-2-(2-cyclopropylacetyl)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-10-one (5S)-2-(2-cyclopropylacetyl)-9-[…

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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) 2.41 1.28 -20.67 0 4 0 41 362.42 4 ↓

Analogs

12049006
12049006
12049009
12049009
12204064
12204064
12204070
12204070
11838693
11838693

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Popular Name: (5R)-2-(2-cyclopropylacetyl)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-10-one (5R)-2-(2-cyclopropylacetyl)-9-[…

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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) 2.41 1.31 -19.78 0 4 0 41 362.42 4 ↓

Analogs

12029167
12029167
12298473
12298473
12298474
12298474
15062308
15062308
15062310
15062310

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Popular Name: (5S)-2-(2-cyclopropylacetyl)-9-(m-tolylmethyl)-2,9-diazaspiro[4.5]decan-10-one (5S)-2-(2-cyclopropylacetyl)-9-(…

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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) 2.58 0.13 -14.51 0 4 0 41 340.467 4 ↓

Analogs

12298473
12298473
12298474
12298474
15062308
15062308
15062310
15062310
39636587
39636587

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-(2-cyclopropylacetyl)-9-(m-tolylmethyl)-2,9-diazaspiro[4.5]decan-10-one (5R)-2-(2-cyclopropylacetyl)-9-(…

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) 2.58 0.18 -13.68 0 4 0 41 340.467 4 ↓

Parameters Provided:

ring.id = 57803
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 = 57803 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=57803&filter.purchasability=annotated

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