UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(8-azaspiro[4.5]decan-8-yl)-1,3-dimethyl-pyrazol-4-amine 5-(8-azaspiro[4.5]decan-8-yl)-1,…

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) 2.13 6.22 -4.51 2 4 0 47 248.374 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(8-azaspiro[4.5]decan-8-yl)-1,3-dimethyl-pyrazole-4-carbaldehyde 5-(8-azaspiro[4.5]decan-8-yl)-1,…

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) 2.44 8.17 -6.92 0 4 0 38 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(8-azaspiro[4.5]decan-8-yl)-1,3-dimethyl-pyrazole-4-carboxylic 5-(8-azaspiro[4.5]decan-8-yl)-1,…

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) 2.22 9.26 -52.14 0 5 -1 61 276.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(8-azaspiro[4.5]decan-8-yl)-1,3-dimethyl-pyrazol-4-yl]methanol [5-(8-azaspiro[4.5]decan-8-yl)-1…

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) 1.99 5.62 -6.57 1 4 0 41 263.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-8-azaspiro[4.5]decane 8-[4-(chloromethyl)-2,5-dimethyl…

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) 3.22 9.53 -4.46 0 3 0 21 281.831 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(8-azaspiro[4.5]decan-8-yl)-1,3-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[5-(8-azaspiro[4.5]decan-8-yl)…

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) 2.21 8.18 -40.14 2 4 1 38 277.436 3 ↓
Hi High (pH 8-9.5) 2.21 6.7 -3.98 1 4 0 33 276.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(8-azaspiro[4.5]decan-8-yl)-1,3-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[5-(8-azaspiro[4.5]decan-8-yl…

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 8.97 -39.09 2 4 1 38 291.463 4 ↓
Hi High (pH 8-9.5) 2.58 7.59 -3.56 1 4 0 33 290.455 4 ↓

Parameters Provided:

ring.id = 318020
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 = 318020 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=318020&filter.purchasability=annotated

Embed Link to Results