UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5372215
5372215
5372220
5372220

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5Z)-5-[(Z)-2-chloro-3-phenyl-prop-2-enylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic 3-[(5Z)-5-[(Z)-2-chloro-3-phenyl…

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 9.51 -57.3 0 4 -1 62 352.844 5 ↓

Analogs

12032482
12032482
39862039
39862039
39862040
39862040
5163114
5163114

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5E)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanedioic (2S)-2-[(5E)-5-[(E)-2-methyl-3-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) 1.95 -0.6 -128.87 0 6 -2 102 375.427 6 ↓

Analogs

39862039
39862039
39862040
39862040
5163114
5163114

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5E)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanedioic (2R)-2-[(5E)-5-[(E)-2-methyl-3-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) 1.95 -0.6 -122.67 0 6 -2 102 375.427 6 ↓

Analogs

5370853
5370853
5370858
5370858

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(5E)-5-cinnamylidene-4-oxo-2-thioxo-thiazolidin-3-yl]propanoylamino]propanoic 3-[3-[(5E)-5-cinnamylidene-4-oxo…

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) 1.54 -3.07 -59.34 1 6 -1 91 389.478 8 ↓

Analogs

5370853
5370853
5370858
5370858

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[(5E)-5-cinnamylidene-4-oxo-2-thioxo-thiazolidin-3-yl]propanoylamino]butanoic 4-[3-[(5E)-5-cinnamylidene-4-oxo…

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) 1.81 -2.91 -57.08 1 6 -1 91 403.505 9 ↓

Analogs

12032602
12032602
33939657
33939657
8833821
8833821

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[3-[(5E)-5-cinnamylidene-4-oxo-2-thioxo-thiazolidin-3-yl]propanoylamino]-4-methyl-pentanoic (2R)-2-[3-[(5E)-5-cinnamylidene-…

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) 1.46 -1.53 -64.8 1 6 -1 91 431.559 9 ↓

Analogs

33939657
33939657
12032601
12032601
8833821
8833821

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[3-[(5E)-5-cinnamylidene-4-oxo-2-thioxo-thiazolidin-3-yl]propanoylamino]-4-methyl-pentanoic (2S)-2-[3-[(5E)-5-cinnamylidene-…

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) 1.46 -1.5 -65.85 1 6 -1 91 431.559 9 ↓

Analogs

8202297
8202297
8202302
8202302

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5Z)-4-keto-5-[(Z)-2-methyl-3-phenyl-prop-2-enylidene]-2-thioxo-thiazolidin-3-yl]-4-(methylt (2S)-2-[(5Z)-4-keto-5-[(Z)-2-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) 3.23 -0.21 -56.97 0 4 -1 62 392.547 7 ↓

Analogs

5372209
5372209
5372212
5372212
6355982
6355982
8659751
8659751
38200564
38200564

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(2-methyl-3-phenyl-prop-2-enylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]butanoic 2-[5-(2-methyl-3-phenyl-prop-2-e…

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) 3.31 10.9 -56.08 0 4 -1 62 346.453 5 ↓

Parameters Provided:

ring.id = 42506
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 = 42506 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42506&filter.purchasability=annotated

Embed Link to Results