UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-3-(5-propyl-1,2,4-oxadiazol-3-yl)thian-3-amine (3R)-1,1-dioxo-3-(5-propyl-1,2,4…

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) 0.34 -0.94 -45.05 3 6 1 101 260.339 3 ↓
Mid Mid (pH 6-8) 0.34 -1.2 -12.97 2 6 0 99 259.331 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-3-(5-propyl-1,2,4-oxadiazol-3-yl)thian-3-amine (3S)-1,1-dioxo-3-(5-propyl-1,2,4…

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) 0.34 -0.95 -44.94 3 6 1 101 260.339 3 ↓
Mid Mid (pH 6-8) 0.34 -1.23 -13.07 2 6 0 99 259.331 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1,1-dioxo-thian-3-amine (3R)-3-(5-isopropyl-1,2,4-oxadia…

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) 0.32 -1.1 -44.7 3 6 1 101 260.339 2 ↓
Mid Mid (pH 6-8) 0.32 -1.37 -13.05 2 6 0 99 259.331 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1,1-dioxo-thian-3-amine (3S)-3-(5-isopropyl-1,2,4-oxadia…

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) 0.32 -1.12 -44.75 3 6 1 101 260.339 2 ↓
Mid Mid (pH 6-8) 0.32 -1.41 -13.07 2 6 0 99 259.331 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,1-dioxo-thian-3-amine (3R)-3-(5-tert-butyl-1,2,4-oxadi…

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) 0.98 -0.59 -44.51 3 6 1 101 274.366 2 ↓
Mid Mid (pH 6-8) 0.98 -0.85 -12.8 2 6 0 99 273.358 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1,1-dioxo-thian-3-amine (3S)-3-(5-tert-butyl-1,2,4-oxadi…

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) 0.98 -0.6 -44.58 3 6 1 101 274.366 2 ↓
Mid Mid (pH 6-8) 0.98 -0.89 -12.93 2 6 0 99 273.358 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine (3S)-1,1-dioxo-3-[5-(trifluorome…

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 -2.03 -46.55 3 6 1 101 286.255 2 ↓
Mid Mid (pH 6-8) 0.17 -2.31 -10.77 2 6 0 99 285.247 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine (3R)-1,1-dioxo-3-[5-(trifluorome…

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 -2.08 -46.53 3 6 1 101 286.255 2 ↓
Mid Mid (pH 6-8) 0.17 -2.36 -10.78 2 6 0 99 285.247 2 ↓

Parameters Provided:

ring.id = 288442
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 = 288442 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=288442&filter.purchasability=annotated

Embed Link to Results