UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(1-ethylpyrazol-4-yl)urea 1-[[(2R)-1,4-dioxan-2-yl]methyl]…

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) -0.17 0.72 -13.89 2 7 0 77 254.29 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(1-ethylpyrazol-4-yl)urea 1-[[(2S)-1,4-dioxan-2-yl]methyl]…

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) -0.17 0.78 -13.76 2 7 0 77 254.29 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]pyrazol-1-yl]acetamide 2-[4-[[(2R)-1,4-dioxan-2-yl]meth…

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) -1.82 -3.04 -24.42 4 9 0 121 283.288 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]pyrazol-1-yl]acetamide 2-[4-[[(2S)-1,4-dioxan-2-yl]meth…

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) -1.82 -2.98 -24.44 4 9 0 121 283.288 5 ↓

Analogs

43707048
43707048
43707049
43707049

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea 1-[[(2R)-1,4-dioxan-2-yl]methyl]…

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) -0.56 -0.24 -13.29 2 8 0 87 284.316 6 ↓

Analogs

43707048
43707048
43707049
43707049

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea 1-[[(2S)-1,4-dioxan-2-yl]methyl]…

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) -0.56 -0.18 -13.19 2 8 0 87 284.316 6 ↓

Parameters Provided:

ring.id = 541983
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 = 541983 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541983&filter.purchasability=annotated

Embed Link to Results