UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36142717
36142717
36067657
36067657

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methylene]-1,3-dimethyl-2-thioxo-hexahydropyrimidine-4,6-dion 5-[(4-hydroxy-3-methoxy-5-nitro-…

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) 0.23 5.98 -15.79 1 9 0 119 351.34 3 ↓

Analogs

36142715
36142715

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-ethoxy-4-hydroxy-5-nitro-phenyl)methylene]-1,3-dimethyl-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(3-ethoxy-4-hydroxy-5-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) 0.60 6.9 -14.92 1 9 0 119 365.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-diethyl-5-[(4-hydroxy-3-nitro-phenyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione 1,3-diethyl-5-[(4-hydroxy-3-nitr…

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) 1.19 8.14 -11.95 1 8 0 110 349.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-allyl-2-hydroxy-phenyl)methylene]-1,3-dimethyl-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(3-allyl-2-hydroxy-phenyl)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) 1.28 6.72 -8.39 1 5 0 64 316.382 3 ↓
Hi High (pH 8-9.5) 1.28 7.5 -38.47 0 5 -1 67 315.374 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-bromo-5-ethoxy-4-(2-propynyloxy)benzylidene]-1-methyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-[2-bromo-5-ethoxy-4-(2-propyny…

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) 1.62 -0.58 -10.46 1 6 0 73 423.288 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-(allyloxy)-4-(diethylamino)benzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-[2-(allyloxy)-4-(diethylamino)…

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 -2 -8.89 2 6 0 78 359.451 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-{4-[ethyl(methyl)amino]benzylidene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-{4-[ethyl(methyl)amino]benzyli…

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) 1.11 -2.81 -8.97 2 5 0 68 289.36 3 ↓

Analogs

4723936
4723936
15013129
15013129

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-bromo-2,4-dimethoxy-benzylidene)-1,3-dimethyl-2-thioxo-hexahydropyrimidine-4,6-quinone 5-(5-bromo-2,4-dimethoxy-benzyli…

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 -0.16 -9.63 0 6 0 62 399.266 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-allyloxy-2-bromo-5-methoxy-benzylidene)-1,3-dimethyl-2-thioxo-hexahydropyrimidine-4,6-quinone 5-(4-allyloxy-2-bromo-5-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) 1.80 8.74 -8.3 0 6 0 62 425.304 5 ↓

Analogs

2840221
2840221
2977203
2977203
5102364
5102364
1172751
1172751

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-chloro-4-[(4,6-diketo-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2-ethoxy-phenoxy]acetic-aci 2-[5-chloro-4-[(4,6-diketo-2-thi…

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) 1.50 -1.76 -15.26 2 8 0 110 412.851 8 ↓

Analogs

2773286
2773286

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-allyloxy-3-chloro-5-methoxy-benzylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone 5-(4-allyloxy-3-chloro-5-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) 1.73 -2.24 -11.63 2 6 0 84 352.799 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-propargyloxybenzylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone 5-(4-propargyloxybenzylidene)-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) 0.85 -1.9 -11.11 2 5 0 74 286.312 3 ↓

Analogs

2278006
2278006

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-2-thioxo-5-[(2,3,4-trimethoxyphenyl)methylene]hexahydropyrimidine-4,6-dione 1-methyl-2-thioxo-5-[(2,3,4-trim…

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) 0.53 -0.32 -9.97 1 7 0 82 336.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-(2-bromoethoxy)-3-ethoxybenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione 5-(4-(2-bromoethoxy)-3-ethoxyben…

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) 1.40 -3.6 -12.61 2 6 0 84 399.266 6 ↓

Parameters Provided:

ring.id = 68247
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 = 68247 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68247&filter.purchasability=annotated

Embed Link to Results