UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-2,2-dioxo-2$l^{6}-thia-8-azaspiro[4.4]nonane-6-carboxylic (5S,6R)-2,2-dioxo-2$l^{6}-thia-8…

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 0.33 -76.88 2 5 0 91 219.262 1 ↓
Hi High (pH 8-9.5) -0.82 -1.13 -55.45 1 5 -1 86 218.254 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-2,2-dioxo-2$l^{6}-thia-8-azaspiro[4.4]nonane-6-carboxylic (5R,6R)-2,2-dioxo-2$l^{6}-thia-8…

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 0.3 -70.19 2 5 0 91 219.262 1 ↓
Hi High (pH 8-9.5) -0.82 -1.15 -50.3 1 5 -1 86 218.254 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-2,2-dioxo-2$l^{6}-thia-8-azaspiro[4.4]nonane-6-carboxylic (5S,6S)-2,2-dioxo-2$l^{6}-thia-8…

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 0.3 -70.15 2 5 0 91 219.262 1 ↓
Hi High (pH 8-9.5) -0.82 -1.15 -51.69 1 5 -1 86 218.254 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-2,2-dioxo-2$l^{6}-thia-8-azaspiro[4.4]nonane-6-carboxylic (5R,6S)-2,2-dioxo-2$l^{6}-thia-8…

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 0.33 -76.9 2 5 0 91 219.262 1 ↓
Hi High (pH 8-9.5) -0.82 -1.13 -57.86 1 5 -1 86 218.254 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7$l^{6}-thia-2-azaspiro[4.4]nonane (5S)-7$l^{6}-thia-2-azaspiro[4.4…

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) -0.17 -0.13 -55.7 2 3 1 51 176.261 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7$l^{6}-thia-2-azaspiro[4.4]nonane (5R)-7$l^{6}-thia-2-azaspiro[4.4…

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) -0.17 -0.12 -56.73 2 3 1 51 176.261 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-1-methyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1R,5R)-1-methyl-7$l^{6}-thia-2-…

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) 0.16 0.31 -54.45 2 3 1 51 190.288 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-1-methyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1S,5R)-1-methyl-7$l^{6}-thia-2-…

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) 0.16 0.36 -54.06 2 3 1 51 190.288 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-1-methyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1R,5S)-1-methyl-7$l^{6}-thia-2-…

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) 0.16 0.42 -53.22 2 3 1 51 190.288 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-1-methyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1S,5S)-1-methyl-7$l^{6}-thia-2-…

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) 0.16 0.41 -53.56 2 3 1 51 190.288 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-1-ethyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1R,5R)-1-ethyl-7$l^{6}-thia-2-a…

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) 0.70 1.34 -53.63 2 3 1 51 204.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-1-ethyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1S,5R)-1-ethyl-7$l^{6}-thia-2-a…

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) 0.70 1.35 -54.09 2 3 1 51 204.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-1-ethyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1R,5S)-1-ethyl-7$l^{6}-thia-2-a…

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) 0.70 1.35 -54.05 2 3 1 51 204.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-1-ethyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1S,5S)-1-ethyl-7$l^{6}-thia-2-a…

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) 0.70 1.34 -53.63 2 3 1 51 204.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1,1-dimethyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (5R)-1,1-dimethyl-7$l^{6}-thia-2…

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 0.89 -52.56 2 3 1 51 204.315 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1,1-dimethyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (5S)-1,1-dimethyl-7$l^{6}-thia-2…

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 0.9 -51.72 2 3 1 51 204.315 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-1-phenyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1R,5R)-1-phenyl-7$l^{6}-thia-2-…

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) 1.42 3.19 -56.47 2 3 1 51 252.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-1-phenyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1S,5R)-1-phenyl-7$l^{6}-thia-2-…

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) 1.42 3.36 -59.14 2 3 1 51 252.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-1-phenyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1R,5S)-1-phenyl-7$l^{6}-thia-2-…

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) 1.42 3.37 -58.31 2 3 1 51 252.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-1-phenyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1S,5S)-1-phenyl-7$l^{6}-thia-2-…

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) 1.42 3.33 -57.13 2 3 1 51 252.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-1-benzyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1R,5R)-1-benzyl-7$l^{6}-thia-2-…

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) 1.62 4.36 -56.74 2 3 1 51 266.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-1-benzyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1S,5R)-1-benzyl-7$l^{6}-thia-2-…

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) 1.62 4.35 -56.42 2 3 1 51 266.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-1-benzyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1R,5S)-1-benzyl-7$l^{6}-thia-2-…

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) 1.62 4.35 -56.37 2 3 1 51 266.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-1-benzyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1S,5S)-1-benzyl-7$l^{6}-thia-2-…

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) 1.62 4.36 -56.75 2 3 1 51 266.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-1-isobutyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1R,5R)-1-isobutyl-7$l^{6}-thia-…

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) 1.47 3.03 -54.3 2 3 1 51 232.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-1-isobutyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1S,5R)-1-isobutyl-7$l^{6}-thia-…

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) 1.47 2.67 -56.21 2 3 1 51 232.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-1-isobutyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1R,5S)-1-isobutyl-7$l^{6}-thia-…

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) 1.47 3.06 -54.85 2 3 1 51 232.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-1-isobutyl-7$l^{6}-thia-2-azaspiro[4.4]nonane (1S,5S)-1-isobutyl-7$l^{6}-thia-…

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) 1.47 2.65 -55.75 2 3 1 51 232.369 2 ↓

Parameters Provided:

ring.id = 260771
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 = 260771 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=260771&filter.purchasability=annotated

Embed Link to Results