UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48404676
48404676
48404679
48404679
48404682
48404682
48404684
48404684
57304891
57304891

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)cyclopropanecarboxylic (1S,2R)-2-(2,4-dioxo-1,3,8-triaz…

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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) -0.91 1.15 -56.76 2 8 -1 119 280.26 2 ↓
Hi High (pH 8-9.5) -0.72 -1.51 -109.99 1 8 -2 125 279.252 2 ↓
Lo Low (pH 4.5-6) -0.91 -0.77 -19.77 3 8 0 116 281.268 2 ↓

Analogs

48404676
48404676
48404679
48404679
48404682
48404682
48404684
48404684
57304891
57304891

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)cyclopropanecarboxylic (1S,2S)-2-(2,4-dioxo-1,3,8-triaz…

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) -0.91 1.25 -51.56 2 8 -1 119 280.26 2 ↓
Hi High (pH 8-9.5) -0.72 -1.4 -91.46 1 8 -2 125 279.252 2 ↓
Lo Low (pH 4.5-6) -0.91 -0.74 -14.72 3 8 0 116 281.268 2 ↓

Analogs

48404676
48404676
48404679
48404679
48404682
48404682
48404684
48404684
57304891
57304891

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)cyclopropanecarboxylic (1R,2R)-2-(2,4-dioxo-1,3,8-triaz…

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) -0.91 1.26 -52.69 2 8 -1 119 280.26 2 ↓
Hi High (pH 8-9.5) -0.72 -1.4 -94.63 1 8 -2 125 279.252 2 ↓
Lo Low (pH 4.5-6) -0.91 -0.74 -15.04 3 8 0 116 281.268 2 ↓

Analogs

48404676
48404676
48404679
48404679
48404682
48404682
48404684
48404684
57304891
57304891

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)cyclopropanecarboxylic (1R,2S)-2-(2,4-dioxo-1,3,8-triaz…

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) -0.91 1.17 -52.72 2 8 -1 119 280.26 2 ↓
Hi High (pH 8-9.5) -0.72 -1.48 -97.69 1 8 -2 125 279.252 2 ↓
Lo Low (pH 4.5-6) -0.91 -0.78 -19.65 3 8 0 116 281.268 2 ↓

Parameters Provided:

ring.id = 581520
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 = 581520 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581520&filter.purchasability=annotated

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