Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_ijimhvs6bbfd3b73vmg06nefa1, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12017260
12017260
12017263
12017263
12017562
12017562
12017571
12017571
8741542
8741542

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) 4.75 13.72 -13.26 0 7 0 76 488.565 5 ↓
Ref Reference (pH 7) 4.75 13.86 -16.52 0 7 0 76 488.565 5 ↓

Analogs

18008608
18008608
18044833
18044833
1239844
1239844
8741545
8741545

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,3aR,6aR)-4,6-dioxo-2-phenyl-3-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-5-yl]-4,5,6,7 2-[(3R,3aR,6aR)-4,6-dioxo-2-phen…

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) 5.12 14.25 -13.9 0 6 0 74 469.566 3 ↓
Ref Reference (pH 7) 5.12 14.41 -10.93 0 6 0 74 469.566 3 ↓

Analogs

12017263
12017263
12017562
12017562
12017571
12017571
12017249
12017249

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) 5.20 14.7 -12.59 0 7 0 76 502.592 5 ↓
Ref Reference (pH 7) 5.20 14.55 -16.57 0 7 0 76 502.592 5 ↓

Analogs

12017249
12017249

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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 15.32 -13.05 0 7 0 76 516.619 6 ↓
Ref Reference (pH 7) 5.57 15.47 -16.48 0 7 0 76 516.619 6 ↓

Analogs

1239844
1239844
8741583
8741583

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,3aS,6aS)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-5-yl]-4 2-[(3R,3aS,6aS)-3-(4-nitrophenyl…

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) 4.63 14.39 -14.52 0 9 0 119 500.536 4 ↓

Analogs

8741585
8741585

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-5-yl]-4 2-[(3R,3aS,6aS)-3-(3-nitrophenyl…

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) 4.61 14.38 -17.81 0 9 0 119 500.536 4 ↓

Analogs

17863072
17863072
1239844
1239844

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d]isox 2-[(3R,3aR,6aR)-2-(4-chloropheny…

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) 5.41 13.54 -11.51 0 7 0 83 520.01 4 ↓

Analogs

12017571
12017571
12017249
12017249

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) 5.15 14.88 -13.35 0 7 0 76 502.592 5 ↓

Analogs

12017568
12017568
17969501
17969501
8741717
8741717

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,3aR,6aS)-2-(o-tolyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-5-yl]-4,5,6,7 2-[(3R,3aR,6aS)-2-(o-tolyl)-4,6-…

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) 5.07 13.75 -11.82 0 6 0 74 469.566 3 ↓

Analogs

17969501
17969501
12017565
12017565
8741717
8741717

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,3aR,6aR)-2-(o-tolyl)-4,6-dioxo-3-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-5-yl]-4,5, 2-[(3R,3aR,6aR)-2-(o-tolyl)-4,6-…

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) 5.52 15.35 -11.33 0 6 0 74 483.593 3 ↓

Analogs

12017562
12017562
8741712
8741712

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) 5.60 15.65 -13.4 0 7 0 76 516.619 5 ↓
Ref Reference (pH 7) 5.60 15.46 -16.21 0 7 0 76 516.619 5 ↓

Parameters Provided:

ring.id = 74990
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 = 74990 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=74990&filter.purchasability=annotated

Embed Link to Results