UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-thioxo-BLAHone (4-fluorophenyl)-thioxo-BLAHone

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) 3.36 7.79 -44.64 0 4 -1 54 311.317 1 ↓
Lo Low (pH 4.5-6) 2.90 9.18 -12.36 1 4 0 51 312.325 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-thioxo-BLAHone (4-methoxyphenyl)-thioxo-BLAHone

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) 3.25 7.02 -48.77 0 5 -1 63 323.353 2 ↓
Lo Low (pH 4.5-6) 2.80 8.4 -13.96 1 5 0 60 324.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl-thioxo-BLAHone m-tolyl-thioxo-BLAHone

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) 3.83 8.4 -51.11 0 4 -1 54 307.354 1 ↓
Lo Low (pH 4.5-6) 3.37 9.79 -13.96 1 4 0 51 308.362 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxyphenyl)-thioxo-BLAHone (3-methoxyphenyl)-thioxo-BLAHone

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) 3.44 7.02 -52.6 0 5 -1 63 323.353 2 ↓
Mid Mid (pH 6-8) 2.98 8.41 -15.57 1 5 0 60 324.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dimethylphenyl)-thioxo-BLAHone (3,4-dimethylphenyl)-thioxo-BLAHone

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) 4.23 8.95 -51.77 0 4 -1 54 321.381 1 ↓
Lo Low (pH 4.5-6) 3.78 10.34 -14.01 1 4 0 51 322.389 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl-thioxo-BLAHone p-tolyl-thioxo-BLAHone

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) 3.64 8.4 -50.52 0 4 -1 54 307.354 1 ↓
Lo Low (pH 4.5-6) 3.19 9.79 -13.74 1 4 0 51 308.362 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(8-chloro-4-oxo-2-sulfanyl[1]benzofuro[3,2-d]pyrimidin-3(4H)-yl)propanoic acid 3-(8-chloro-4-oxo-2-sulfanyl[1]b…

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) 2.09 6.46 -104.96 0 6 -2 94 322.729 3 ↓
Lo Low (pH 4.5-6) 1.63 7.84 -51.99 1 6 -1 91 323.737 3 ↓

Parameters Provided:

ring.id = 246945
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 = 246945 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=246945&filter.purchasability=annotated

Embed Link to Results