UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5E)-2-[2-(2-furyl)-2-oxo-ethylidene]-3-methyl-5-[[4-(trifluoromethoxy)phenyl]methylene]thiazolid (2Z,5E)-2-[2-(2-furyl)-2-oxo-eth…

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) 3.63 8.86 -10.06 0 5 0 61 395.358 5 ↓

Analogs

40058061
40058061

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5E)-5-[(3-fluorophenyl)methylene]-2-[2-(2-furyl)-2-oxo-ethylidene]-3-methyl-thiazolidin-4-one (2Z,5E)-5-[(3-fluorophenyl)methy…

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) 2.80 9.11 -9.89 0 4 0 52 329.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5E)-5-[(5-chloro-2-hydroxy-phenyl)methylene]-2-[2-(2-furyl)-2-oxo-ethylidene]-3-methyl-thiazolid (2Z,5E)-5-[(5-chloro-2-hydroxy-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) 3.26 6.74 -10.97 1 5 0 72 361.806 3 ↓

Analogs

6337919
6337919
21334297
21334297

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5E)-5-[(3,5-dichlorophenyl)methylene]-2-[2-(2-furyl)-2-oxo-ethylidene]thiazolidin-4-one (2Z,5E)-5-[(3,5-dichlorophenyl)m…

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) 3.88 8.52 -11.09 1 4 0 63 366.225 3 ↓
Mid Mid (pH 6-8) 4.95 6.8 -48.09 0 4 -1 66 365.217 3 ↓

Analogs

6337919
6337919
21334297
21334297

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5Z)-5-[(3,5-dichlorophenyl)methylene]-2-[2-(2-furyl)-2-oxo-ethylidene]thiazolidin-4-one (2Z,5Z)-5-[(3,5-dichlorophenyl)m…

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) 3.88 8.18 -9.8 1 4 0 63 366.225 3 ↓
Mid Mid (pH 6-8) 4.95 6.47 -49.31 0 4 -1 66 365.217 3 ↓

Analogs

6790765
6790765

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5Z)-5-[(3,4-diethoxyphenyl)methylene]-2-[2-(2-furyl)-2-oxo-ethylidene]thiazolidin-4-one (2Z,5Z)-5-[(3,4-diethoxyphenyl)m…

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) 2.99 7.92 -12.23 1 6 0 82 385.441 7 ↓
Mid Mid (pH 6-8) 4.06 6.48 -54.01 0 6 -1 85 384.433 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5Z)-2-[2-(2-furyl)-2-oxo-ethylidene]-5-[(4-prop-2-ynoxyphenyl)methylene]thiazolidin-4-one (2Z,5Z)-2-[2-(2-furyl)-2-oxo-eth…

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) 2.81 7.64 -12.32 1 5 0 72 351.383 5 ↓
Mid Mid (pH 6-8) 2.81 7.93 -13.52 1 5 0 72 351.383 5 ↓
Mid Mid (pH 6-8) 3.88 6.2 -55.3 0 5 -1 75 350.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[(2E)-2-[2-(2-furyl)-2-oxo-ethylidene]-4-oxo-thiazolidin-5-ylidene]methyl]benzoic 4-[(E)-[(2E)-2-[2-(2-furyl)-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) 2.50 7.76 -57.28 1 6 -1 103 340.336 4 ↓
Ref Reference (pH 7) 2.50 8.04 -60.62 1 6 -1 103 340.336 4 ↓
Mid Mid (pH 6-8) 3.57 6.33 -111.77 0 6 -2 106 339.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5Z)-5-[[3-chloro-4-(difluoromethoxy)phenyl]methylene]-2-[2-(2-furyl)-2-oxo-ethylidene]thiazolidi (2Z,5Z)-5-[[3-chloro-4-(difluoro…

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) 3.81 7 -12.36 1 5 0 72 397.786 5 ↓
Mid Mid (pH 6-8) 4.88 5.57 -54.18 0 5 -1 75 396.778 5 ↓

Parameters Provided:

ring.id = 108466
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 = 108466 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=108466&filter.purchasability=annotated

Embed Link to Results