UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34577121
34577121

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 1.55 -0.46 -24.55 1 6 0 85 304.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(2-methoxyphenyl)methylene]-4-oxo-thiazol-2-yl]acetamide N-[5-[(2-methoxyphenyl)methylene…

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) 1.39 -1.51 -24.91 1 5 0 68 276.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5E)-2-(3,3-dimethyl-2-oxo-butylidene)-5-[(2-nitrophenyl)methylene]thiazolidin-4-one (2E,5E)-2-(3,3-dimethyl-2-oxo-bu…

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) 2.73 8.39 -20.45 0 6 0 93 332.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5E)-5-[(3,5-dichlorophenyl)methylene]-2-(3,3-dimethyl-2-oxo-butylidene)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) 4.10 8.89 -21.16 0 3 0 47 356.274 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5Z)-5-[(3,5-dichlorophenyl)methylene]-2-(3,3-dimethyl-2-oxo-butylidene)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) 4.10 8.53 -19.48 0 3 0 47 356.274 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]-2-(ethoxyamino)thiazol-4-one (5Z)-5-[(3,5-ditert-butyl-4-hydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 270 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 270 0.35 Binding ≤ 1μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 270 0.35 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 3200 0.30 Binding ≤ 10μM

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) 5.40 7.56 -16.3 2 5 0 71 376.522 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-2-(allyloxyamino)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]thiazol-4-one (5Z)-2-(allyloxyamino)-5-[(3,5-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1600 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 1600 0.30 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 2700 0.29 Binding ≤ 10μM

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) 5.67 8.13 -16.34 2 5 0 71 388.533 7 ↓

Analogs

602044
602044

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-hydroxy-3,5-diisopropyl-phenyl)methylene]-2-(methoxyamino)thiazol-4-one (5Z)-5-[(4-hydroxy-3,5-diisoprop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 570 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 570 0.38 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 570 0.38 Binding ≤ 10μM

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) 3.69 5.04 -17.04 2 5 0 71 334.441 5 ↓

Analogs

13734178
13734178

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5Z)-5-[(4-hydroxy-3,5-diisopropyl-phenyl)methylene]-4-oxo-thiazol-2-yl]guanidine 1-[(5Z)-5-[(4-hydroxy-3,5-diisop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 2700 0.32 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 190 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 220 0.39 Binding ≤ 1μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 190 0.39 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 2700 0.32 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 220 0.39 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 190 0.39 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1800 0.34 Binding ≤ 10μM

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 5.37 -44.82 4 6 -1 114 345.448 5 ↓
Mid Mid (pH 6-8) 3.67 5.45 -45.2 4 6 -1 112 345.448 4 ↓
Mid Mid (pH 6-8) 3.67 5.83 -14.83 5 6 0 115 346.456 4 ↓

Analogs

32109964
32109964

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(2-allyloxy-5-bromo-phenyl)methylene]-4-oxo-thiazol-2-yl]acetamide N-[5-[(2-allyloxy-5-bromo-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) 2.82 -1.81 -22.84 1 5 0 68 381.251 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5Z)-2-(3,3-dimethyl-2-oxo-butylidene)-5-[(3-ethoxyphenyl)methylene]thiazolidin-4-one (2Z,5Z)-2-(3,3-dimethyl-2-oxo-bu…

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 7.72 -21.97 0 4 0 56 331.437 6 ↓
Mid Mid (pH 6-8) 3.93 6.37 -56.07 0 4 -1 62 330.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5Z)-2-(3,3-dimethyl-2-oxo-butylidene)-5-[(4-isopropoxyphenyl)methylene]thiazolidin-4-one (2Z,5Z)-2-(3,3-dimethyl-2-oxo-bu…

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) 3.61 8.42 -22.59 0 4 0 56 345.464 6 ↓
Mid Mid (pH 6-8) 4.31 7 -54.64 0 4 -1 62 344.456 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,5Z)-5-[[3-chloro-4-(difluoromethoxy)phenyl]methylene]-2-(3,3-dimethyl-2-oxo-butylidene)thiazolid (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) 4.04 7.65 -22.97 0 4 0 56 387.835 6 ↓

Parameters Provided:

ring.id = 1856
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 = 1856 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1856&filter.purchasability=annotated

Embed Link to Results