UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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) -0.80 -1.11 -15.57 2 8 0 119 260.275 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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) -0.80 -1.1 -14.87 2 8 0 119 260.275 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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) -0.82 -0.43 -16.94 2 9 0 129 304.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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) -0.82 -0.44 -18.72 2 9 0 129 304.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-1,2,5-oxadiazole-3-carboxamide 4-amino-N-butyl-N-[(3R)-1,1-diox…

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) 0.64 1.55 -15.09 2 8 0 119 302.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1,2,5-oxadiazole-3-carboxamide 4-amino-N-butyl-N-[(3S)-1,1-diox…

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) 0.64 1.58 -16.69 2 8 0 119 302.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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) -0.43 0.06 -15.16 2 8 0 119 274.302 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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) -0.43 0.04 -16.67 2 8 0 119 274.302 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-hydroxyethyl)-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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) -1.43 -2.78 -17.57 3 9 0 140 290.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-hydroxyethyl)-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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) -1.43 -2.81 -19.34 3 9 0 140 290.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-ynyl-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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) -0.64 0.5 -15.76 2 8 0 119 284.297 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-ynyl-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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) -0.64 0.48 -18.04 2 8 0 119 284.297 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic 2-[(4-amino-1,2,5-oxadiazole-3-c…

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) -2.47 0.28 -48.4 2 10 -1 160 303.276 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic 2-[(4-amino-1,2,5-oxadiazole-3-c…

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) -2.47 0.27 -53.58 2 10 -1 160 303.276 4 ↓

Parameters Provided:

ring.id = 122822
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 = 122822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122822&filter.purchasability=annotated

Embed Link to Results