Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_hht9h00pg8a0e513dohn0fvi57, 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

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-dimethylaminoethyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H (2S)-N-(2-dimethylaminoethyl)-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) 3.71 11.01 -53.03 3 8 1 86 530.571 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-dimethylaminoethyl)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H (2S)-N-(2-dimethylaminoethyl)-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) 3.71 10.82 -53.01 3 8 1 86 530.571 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-dimethylaminoethyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H (2R)-N-(2-dimethylaminoethyl)-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) 3.71 10.86 -53.02 3 8 1 86 530.571 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-dimethylaminoethyl)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H (2R)-N-(2-dimethylaminoethyl)-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) 3.71 10.72 -51.52 3 8 1 86 530.571 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2S)-2-[(4R)-1-allyl-4-(2,4-dime…

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) 3.92 9.67 -13.5 2 7 0 82 444.535 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2S)-2-[(4S)-1-allyl-4-(2,4-dime…

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) 3.92 9.57 -13.5 2 7 0 82 444.535 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2R)-2-[(4R)-1-allyl-4-(2,4-dime…

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) 3.92 9.5 -13.25 2 7 0 82 444.535 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2R)-2-[(4S)-1-allyl-4-(2,4-dime…

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) 3.92 9.38 -13.32 2 7 0 82 444.535 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2R)-2-[(4S)-1-allyl-4-(2,4-dime…

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 13.11 -25 1 7 0 73 472.589 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2S)-2-[(4S)-1-allyl-4-(2,4-dime…

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 12.86 -24.98 1 7 0 73 472.589 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2R)-2-[(4R)-1-allyl-4-(2,4-dime…

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 12.9 -24.9 1 7 0 73 472.589 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2S)-2-[(4R)-1-allyl-4-(2,4-dime…

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 13.15 -25.56 1 7 0 73 472.589 7 ↓

Parameters Provided:

ring.id = 20390
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 = 20390 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20390&filter.purchasability=annotated

Embed Link to Results