UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

28541897
28541897
12442578
12442578
12442513
12442513

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1, (2Z)-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) 5.95 12.39 -10.86 0 4 0 43 441.502 5 ↓
Lo Low (pH 4.5-6) 5.95 15.24 -56.24 1 4 1 44 442.51 5 ↓

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3- (2Z)-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) 5.43 11.51 -13.93 0 6 0 61 483.564 7 ↓
Lo Low (pH 4.5-6) 5.43 14.37 -57.99 1 6 1 62 484.572 7 ↓

Analogs

28541897
28541897
12442578
12442578
12442513
12442513

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1 (2Z)-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) 5.84 11.62 -11.15 0 5 0 52 453.538 6 ↓
Lo Low (pH 4.5-6) 5.84 14.47 -53.61 1 5 1 53 454.546 6 ↓

Analogs

28541897
28541897
12442511
12442511
12442513
12442513

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1, (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) 6.46 12.84 -10.12 0 4 0 43 457.957 5 ↓
Lo Low (pH 4.5-6) 6.46 15.69 -54.98 1 4 1 44 458.965 5 ↓

Analogs

28541897
28541897
12442669
12442669
12442511
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f (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) 7.07 13.23 -10.64 0 4 0 43 492.402 5 ↓

Analogs

28541897
28541897
12442511
12442511
12442513
12442513

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(2-chlorophenyl)ethyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1, (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) 6.41 12.72 -10.45 0 4 0 43 457.957 5 ↓
Lo Low (pH 4.5-6) 6.41 15.59 -48.51 1 4 1 44 458.965 5 ↓

Analogs

28541897
28541897
12442578
12442578
12442511
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(2-methoxyphenyl)ethyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1 (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) 5.79 11.67 -10.97 0 5 0 52 453.538 6 ↓
Lo Low (pH 4.5-6) 5.79 14.54 -47.75 1 5 1 53 454.546 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-[2-(4-fluorophenyl)ethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxa (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) 5.57 11.7 -11.55 0 4 0 43 427.475 5 ↓
Lo Low (pH 4.5-6) 5.57 14.55 -56.69 1 4 1 44 428.483 5 ↓

Analogs

13692667
13692667

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]be (2Z)-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) 5.05 10.86 -13.84 0 6 0 61 469.537 7 ↓
Lo Low (pH 4.5-6) 5.05 13.73 -58.2 1 6 1 62 470.545 7 ↓

Analogs

13734974
13734974

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(4-methoxyphenyl)ethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-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) 5.46 10.97 -11.22 0 5 0 52 439.511 6 ↓
Lo Low (pH 4.5-6) 5.46 13.83 -53.85 1 5 1 53 440.519 6 ↓

Analogs

13734974
13734974
20648057
20648057
12442616
12442616

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(4-chlorophenyl)ethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxa (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) 6.09 12.21 -10.16 0 4 0 43 443.93 5 ↓
Lo Low (pH 4.5-6) 6.09 15.06 -55.21 1 4 1 44 444.938 5 ↓

Analogs

13734974
13734974
20648057
20648057
13692667
13692667

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]ben (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) 6.69 12.6 -10.64 0 4 0 43 478.375 5 ↓

Analogs

13734974
13734974
20648057
20648057
12442614
12442614

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(2-chlorophenyl)ethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxa (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) 6.04 12.09 -10.4 0 4 0 43 443.93 5 ↓

Analogs

13734974
13734974
12442614
12442614
12442616
12442616

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-[2-(2-methoxyphenyl)ethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzox (2E)-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) 5.42 10.98 -11.62 0 5 0 52 439.511 6 ↓
Lo Low (pH 4.5-6) 5.42 13.85 -48.29 1 5 1 53 440.519 6 ↓

Parameters Provided:

ring.id = 561325
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 = 561325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561325&filter.purchasability=annotated

Embed Link to Results