UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-[2-(4-fluorophenyl)ethyl]-4-methyl-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2E)-8-[2-(4-fluorophenyl)ethyl]…

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) 3.90 9.2 -11.12 0 5 0 56 416.452 4 ↓
Lo Low (pH 4.5-6) 3.90 12.04 -58.19 1 5 1 57 417.46 4 ↓
Lo Low (pH 4.5-6) 3.90 9.66 -38.96 1 5 1 57 417.46 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]ben (2E)-8-[2-(3,4-dimethoxyphenyl)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) 3.39 8.33 -14.14 0 7 0 74 458.514 6 ↓
Lo Low (pH 4.5-6) 3.39 11.65 -96.92 2 7 2 76 460.53 6 ↓
Lo Low (pH 4.5-6) 3.39 8.79 -41.97 1 7 1 75 459.522 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxa (2E)-8-[2-(4-methoxyphenyl)ethyl…

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) 3.80 8.43 -11.3 0 6 0 65 428.488 5 ↓
Lo Low (pH 4.5-6) 3.80 8.9 -39.19 1 6 1 66 429.496 5 ↓
Lo Low (pH 4.5-6) 3.80 11.75 -92.31 2 6 2 67 430.504 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-[2-(4-chlorophenyl)ethyl]-4-methyl-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2E)-8-[2-(4-chlorophenyl)ethyl]…

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) 4.42 9.65 -10.36 0 5 0 56 432.907 4 ↓
Lo Low (pH 4.5-6) 4.42 12.5 -56.85 1 5 1 57 433.915 4 ↓
Lo Low (pH 4.5-6) 4.42 10.12 -38.28 1 5 1 57 433.915 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benz (2E)-8-[2-(2,4-dichlorophenyl)et…

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) 5.02 10.05 -10.86 0 5 0 56 467.352 4 ↓
Lo Low (pH 4.5-6) 5.02 10.51 -38.08 1 5 1 57 468.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(2-chlorophenyl)ethyl]-4-methyl-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-[2-(2-chlorophenyl)ethyl]…

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) 4.37 9.69 -10.25 0 5 0 56 432.907 4 ↓
Lo Low (pH 4.5-6) 4.37 10.16 -41.38 1 5 1 57 433.915 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(2-methoxyphenyl)ethyl]-4-methyl-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxa (2Z)-8-[2-(2-methoxyphenyl)ethyl…

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) 3.75 8.64 -10.76 0 6 0 65 428.488 5 ↓
Lo Low (pH 4.5-6) 3.75 9.12 -42.49 1 6 1 66 429.496 5 ↓
Lo Low (pH 4.5-6) 3.75 11.98 -103.06 2 6 2 67 430.504 5 ↓

Analogs

13734974
13734974
20648057
20648057
13692667
13692667

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(4-chlorophenyl)ethyl]-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[2-(4-chlorophenyl)ethyl]…

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 9.16 -10.24 0 5 0 56 418.88 4 ↓
Lo Low (pH 4.5-6) 4.04 9.62 -43.42 1 5 1 57 419.888 4 ↓

Analogs

13734974
13734974
20648057
20648057
13692667
13692667

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(2,4-dichlorophenyl)ethyl]-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3- (2Z)-8-[2-(2,4-dichlorophenyl)et…

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) 4.65 9.53 -9.34 0 5 0 56 453.325 4 ↓
Lo Low (pH 4.5-6) 4.65 9.99 -42.98 1 5 1 57 454.333 4 ↓

Analogs

13734974
13734974
20648057
20648057
13692667
13692667

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(2-chlorophenyl)ethyl]-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[2-(2-chlorophenyl)ethyl]…

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) 3.99 9.03 -10.26 0 5 0 56 418.88 4 ↓
Lo Low (pH 4.5-6) 3.99 9.51 -41.6 1 5 1 57 419.888 4 ↓

Analogs

13734974
13734974
20648057
20648057
13692667
13692667

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(2-methoxyphenyl)ethyl]-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[2-(2-methoxyphenyl)ethyl…

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) 3.37 7.99 -10.82 0 6 0 65 414.461 5 ↓
Lo Low (pH 4.5-6) 3.37 8.46 -42.76 1 6 1 66 415.469 5 ↓
Lo Low (pH 4.5-6) 3.37 10.85 -50.33 1 6 1 66 415.469 5 ↓

Parameters Provided:

ring.id = 560992
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 = 560992 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=560992&filter.purchasability=annotated

Embed Link to Results