UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(4-fluorophenyl)ethyl]-4-methyl-7,9-dihydrofuro[2,3-f][1 (2E)-2-(1,3-benzodioxol-5-ylmeth…

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) 5.08 9.64 -11.35 0 6 0 61 459.473 4 ↓
Lo Low (pH 4.5-6) 5.08 12.49 -58.14 1 6 1 62 460.481 4 ↓

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-7,9-dihydrofuro[2,3 (2E)-2-(1,3-benzodioxol-5-ylmeth…

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) 4.57 8.77 -14.37 0 8 0 80 501.535 6 ↓
Lo Low (pH 4.5-6) 4.57 11.62 -59.98 1 8 1 81 502.543 6 ↓

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(4-methoxyphenyl)ethyl]-4-methyl-7,9-dihydrofuro[2,3-f][ (2E)-2-(1,3-benzodioxol-5-ylmeth…

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) 4.97 8.87 -11.56 0 7 0 70 471.509 5 ↓
Mid Mid (pH 6-8) 4.97 11.72 -55.54 1 7 1 72 472.517 5 ↓

Analogs

12442511
12442511
12442513
12442513
12442578
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(4-chlorophenyl)ethyl]-4-methyl-7,9-dihydrofuro[2,3-f][1 (2E)-2-(1,3-benzodioxol-5-ylmeth…

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) 5.60 10.09 -10.61 0 6 0 61 475.928 4 ↓
Lo Low (pH 4.5-6) 5.60 12.94 -56.84 1 6 1 62 476.936 4 ↓

Analogs

12442513
12442513
12442511
12442511
12442578
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-7,9-dihydrofuro[2,3- (2E)-2-(1,3-benzodioxol-5-ylmeth…

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) 6.20 10.49 -11.03 0 6 0 61 510.373 4 ↓

Analogs

12442511
12442511
12442513
12442513
12442578
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(2-chlorophenyl)ethyl]-4-methyl-7,9-dihydrofuro[2,3-f][1 (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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) 5.55 10.15 -12.66 0 6 0 61 475.928 4 ↓
Lo Low (pH 4.5-6) 5.55 13 -48.41 1 6 1 62 476.936 4 ↓

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(2-methoxyphenyl)ethyl]-4-methyl-7,9-dihydrofuro[2,3-f][ (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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) 4.93 9.1 -13.27 0 7 0 70 471.509 5 ↓
Lo Low (pH 4.5-6) 4.93 11.95 -47.36 1 7 1 72 472.517 5 ↓

Analogs

28541909
28541909
12442612
12442612
20649222
20649222

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(4-fluorophenyl)ethyl]-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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) 4.70 9.15 -11.63 0 6 0 61 445.446 4 ↓
Lo Low (pH 4.5-6) 4.70 11.99 -55.97 1 6 1 62 446.454 4 ↓

Analogs

13692667
13692667
12442612
12442612

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(3,4-dimethoxyphenyl)ethyl]-7,9-dihydrofuro[2,3-f][1,3]b (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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) 4.19 8.27 -14.47 0 8 0 80 487.508 6 ↓
Lo Low (pH 4.5-6) 4.19 11.12 -57.65 1 8 1 81 488.516 6 ↓

Analogs

12442612
12442612
32056354
32056354

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(4-methoxyphenyl)ethyl]-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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) 4.60 8.38 -11.86 0 7 0 70 457.482 5 ↓
Lo Low (pH 4.5-6) 4.60 11.22 -53.37 1 7 1 72 458.49 5 ↓

Analogs

12442612
12442612
28541909
28541909
13692667
13692667

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(4-chlorophenyl)ethyl]-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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) 5.22 9.6 -10.88 0 6 0 61 461.901 4 ↓
Lo Low (pH 4.5-6) 5.22 12.44 -54.67 1 6 1 62 462.909 4 ↓

Analogs

13692667
13692667
12442612
12442612

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(2,4-dichlorophenyl)ethyl]-7,9-dihydrofuro[2,3-f][1,3]be (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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) 5.83 9.99 -12.78 0 6 0 61 496.346 4 ↓

Analogs

12442612
12442612
28541909
28541909
13692667
13692667

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(2-chlorophenyl)ethyl]-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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) 5.17 9.49 -10.88 0 6 0 61 461.901 4 ↓

Analogs

12442612
12442612
20649222
20649222

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[2-(2-methoxyphenyl)ethyl]-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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) 4.55 8.44 -11.4 0 7 0 70 457.482 5 ↓
Lo Low (pH 4.5-6) 4.55 11.29 -47.85 1 7 1 72 458.49 5 ↓

Parameters Provided:

ring.id = 561605
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 = 561605 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561605&filter.purchasability=annotated

Embed Link to Results