UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5Z)-4-oxo-5-(2-oxo-1-propyl-indolin-3-ylidene)-2-thioxo-thiazolidin-3-yl]propanoic 3-[(5Z)-4-oxo-5-(2-oxo-1-propyl-…

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) 2.12 9.4 -50.87 0 6 -1 84 375.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5Z)-5-[1-(2-amino-2-oxo-ethyl)-2-oxo-indolin-3-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoic 4-[(5Z)-5-[1-(2-amino-2-oxo-ethy…

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) 0.25 5.79 -61.62 2 8 -1 127 404.449 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-(5-bromo-1-methyl-2-oxo-indolin-3-ylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]ethanesulfonic 2-[(5Z)-5-(5-bromo-1-methyl-2-ox…

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) -0.40 4.73 -49.12 0 7 -1 101 462.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-5-bromo-1-methyl-3-(4-oxo-2-thioxo-thiazolidin-5-ylidene)indolin-2-one (3Z)-5-bromo-1-methyl-3-(4-oxo-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) 2.45 5.83 -8.12 1 4 0 55 355.238 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3E)-3-[3-[(2R)-2-ethylhexyl]-4-keto-2-thioxo-thiazolidin-5-ylidene]-2-keto-indolin-1-yl]acetamid 2-[(3E)-3-[3-[(2R)-2-ethylhexyl]…

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) 3.65 10.6 -20.26 2 6 0 87 431.583 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-keto-2-thioxo-thiazolidin-5-ylidene]-2-keto-indolin-1-yl]acetamid 2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]…

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) 3.65 -2.69 -15.64 2 6 0 87 431.583 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3E)-3-[3-[(2S)-2-ethylhexyl]-4-keto-2-thioxo-thiazolidin-5-ylidene]-2-keto-indolin-1-yl]acetamid 2-[(3E)-3-[3-[(2S)-2-ethylhexyl]…

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) 3.65 10.33 -19.7 2 6 0 87 431.583 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3Z)-3-[3-[(2S)-2-ethylhexyl]-4-keto-2-thioxo-thiazolidin-5-ylidene]-2-keto-indolin-1-yl]acetamid 2-[(3Z)-3-[3-[(2S)-2-ethylhexyl]…

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) 3.65 9.15 -15.59 2 6 0 87 431.583 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-(2-keto-1-propyl-indolin-3-ylidene)-3-octyl-2-thioxo-thiazolidin-4-one (5E)-5-(2-keto-1-propyl-indolin-…

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) 6.07 15.65 -11.4 0 4 0 44 416.612 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-(2-keto-1-propyl-indolin-3-ylidene)-3-octyl-2-thioxo-thiazolidin-4-one (5Z)-5-(2-keto-1-propyl-indolin-…

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) 6.07 14.3 -7.86 0 4 0 44 416.612 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl 3-[5-(1-acetyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoate butyl 3-[5-(1-acetyl-2-oxo-1,2-d…

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 0.43 -8.3 0 7 0 87 432.523 7 ↓

Parameters Provided:

ring.id = 133791
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 = 133791 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=133791&filter.purchasability=annotated

Embed Link to Results