UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-ethoxy-4-propoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(3-ethoxy-4-propoxy-phen…

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) 3.18 5.51 -41.29 0 4 -1 54 322.431 6 ↓
Lo Low (pH 4.5-6) 2.73 7.36 -10.91 1 4 0 51 323.439 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-chloro-4,5-dihydroxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(3-chloro-4,5-dihydroxy-…

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) 2.15 -0.71 -41.43 2 4 -1 76 286.741 1 ↓
Hi High (pH 8-9.5) 2.15 0.21 -92.33 1 4 -2 79 285.733 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-allyl-5-ethoxy-4-hydroxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(3-allyl-5-ethoxy-4-hydr…

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) 2.98 3.17 -43.06 1 4 -1 65 320.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-chloro-5-isopropoxy-4-methoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(3-chloro-5-isopropoxy-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) 3.47 4.51 -41.53 0 4 -1 54 342.849 4 ↓
Lo Low (pH 4.5-6) 3.01 6.59 -10.2 1 4 0 51 343.857 4 ↓

Analogs

38204974
38204974

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2-hydroxy-3-methyl-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(2-hydroxy-3-methyl-phen…

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) 2.42 1.05 -44.55 1 3 -1 56 250.324 1 ↓
Lo Low (pH 4.5-6) 1.96 3.13 -8.65 2 3 0 53 251.332 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-fluoro-4-methoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(3-fluoro-4-methoxy-phen…

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) 2.43 3.04 -38.71 0 3 -1 45 268.314 2 ↓
Lo Low (pH 4.5-6) 1.97 4.87 -14.34 1 3 0 42 269.322 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-butoxy-3-ethoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(4-butoxy-3-ethoxy-pheny…

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) 3.74 6.29 -41.15 0 4 -1 54 336.458 7 ↓
Lo Low (pH 4.5-6) 3.29 8.14 -10.82 1 4 0 51 337.466 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3,4-difluorophenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(3,4-difluorophenyl)meth…

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) 2.54 3.81 -35.71 0 2 -1 36 256.278 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-chloro-4-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]phenoxy]acetic 2-[2-chloro-4-[(Z)-(4-oxo-2-thio…

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) 2.19 4.49 -87.34 0 5 -2 85 327.77 4 ↓

Analogs

1194415
1194415

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4,5-dimethoxy-2-nitro-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(4,5-dimethoxy-2-nitro-p…

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) 1.82 3.94 -38.46 0 7 -1 100 325.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-(5-bromo-2-methoxy-benzylidene)-2-thioxo-3-thiazolin-4-olate (5E)-5-(5-bromo-2-methoxy-benzyl…

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) 3.08 4.45 -40.52 0 3 -1 45 329.22 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3,4-dimethylphenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(3,4-dimethylphenyl)meth…

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) 3.11 4.33 -43.17 0 2 -1 36 248.352 1 ↓
Lo Low (pH 4.5-6) 2.65 6.35 -7.64 1 2 0 33 249.36 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-but-3-ynoxyphenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(4-but-3-ynoxyphenyl)met…

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) 2.77 4.61 -45.2 0 3 -1 45 288.373 4 ↓
Lo Low (pH 4.5-6) 2.31 6.69 -9.85 1 3 0 42 289.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-but-3-ynoxyphenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(4-but-3-ynoxyphenyl)met…

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) 2.77 5.21 -42.67 0 3 -1 45 288.373 4 ↓
Lo Low (pH 4.5-6) 2.31 7.05 -10.35 1 3 0 42 289.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-methoxy-3,5-dimethyl-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(4-methoxy-3,5-dimethyl-…

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) 3.09 3.79 -43.12 0 3 -1 45 278.378 2 ↓
Lo Low (pH 4.5-6) 2.64 5.87 -8.62 1 3 0 42 279.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-methoxy-3,5-dimethyl-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(4-methoxy-3,5-dimethyl-…

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) 3.09 4.39 -42.03 0 3 -1 45 278.378 2 ↓
Lo Low (pH 4.5-6) 2.64 6.21 -9.63 1 3 0 42 279.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-prop-2-ynoxyphenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(4-prop-2-ynoxyphenyl)me…

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) 2.50 4.44 -44.73 0 3 -1 45 274.346 3 ↓
Lo Low (pH 4.5-6) 2.04 6.27 -12.12 1 3 0 42 275.354 3 ↓

Analogs

16971834
16971834

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3,5-dimethylphenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(3,5-dimethylphenyl)meth…

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) 3.11 4.44 -42.89 0 2 -1 36 248.352 1 ↓
Lo Low (pH 4.5-6) 2.65 6.46 -7.5 1 2 0 33 249.36 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-2-thioxo-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylene]thiazolidin-4-one (5Z)-2-thioxo-5-[[4-(2,2,2-trifl…

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) 3.27 3.76 -47.14 0 3 -1 45 318.321 4 ↓
Lo Low (pH 4.5-6) 2.81 5.83 -12.5 1 3 0 42 319.329 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3,5-dichloro-2-methoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(3,5-dichloro-2-methoxy-…

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) 3.55 3.6 -38.01 0 3 -1 45 319.214 2 ↓
Lo Low (pH 4.5-6) 3.09 5.69 -6.18 1 3 0 42 320.222 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-chloro-3-fluoro-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(4-chloro-3-fluoro-pheny…

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) 3.05 3.68 -42.24 0 2 -1 36 272.733 1 ↓
Lo Low (pH 4.5-6) 2.60 5.7 -8.53 1 2 0 33 273.741 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-chloro-4-hydroxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(3-chloro-4-hydroxy-phen…

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) 2.67 0.78 -45.34 1 3 -1 56 270.742 1 ↓
Hi High (pH 8-9.5) 2.67 1.55 -85.36 0 3 -2 59 269.734 1 ↓

Parameters Provided:

ring.id = 158672
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 = 158672 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=158672&filter.purchasability=annotated

Embed Link to Results