UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanamine [3-(8-azaspiro[4.5]decan-8-yl)py…

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) 1.77 4.68 -46.48 3 4 1 57 247.366 2 ↓
Mid Mid (pH 6-8) 1.77 4.29 -5.33 2 4 0 55 246.358 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxamidine 3-(8-azaspiro[4.5]decan-8-yl)pyr…

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) 0.97 4.98 -32 4 5 1 81 260.365 2 ↓
Mid Mid (pH 6-8) 0.97 5.35 -5.19 3 5 0 79 259.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile 3-(8-azaspiro[4.5]decan-8-yl)pyr…

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) 2.34 6.92 -7.06 0 4 0 53 242.326 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbothioamide 3-(8-azaspiro[4.5]decan-8-yl)pyr…

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) 2.38 5.84 -7.98 2 4 0 55 276.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(6-chloropyrazin-2-yl)-8-azaspiro[4.5]decane 8-(6-chloropyrazin-2-yl)-8-azasp…

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) 3.15 7.01 -4.16 0 3 0 29 251.761 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(3-chloropyrazin-2-yl)-8-azaspiro[4.5]decane 8-(3-chloropyrazin-2-yl)-8-azasp…

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) 3.15 7.04 -4.91 0 3 0 29 251.761 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylic 3-(8-azaspiro[4.5]decan-8-yl)pyr…

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) 2.15 7.5 -51.94 0 5 -1 69 260.317 2 ↓

Parameters Provided:

ring.id = 317022
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 = 317022 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=317022&filter.purchasability=annotated

Embed Link to Results