Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_41bvg31vl4njk8rdg4io59qol3, 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: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]phthalazin-1-amine N-[(1S,2R,4R)-2,4-dimethylcycloh…

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) 3.46 9.21 -24.46 2 3 1 39 256.373 2 ↓
Mid Mid (pH 6-8) 3.46 9.11 -8.64 1 3 0 38 255.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]phthalazin-1-amine N-[(1S,2R,4S)-2,4-dimethylcycloh…

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) 3.46 8.59 -24.55 2 3 1 39 256.373 2 ↓
Mid Mid (pH 6-8) 3.46 8.49 -9.18 1 3 0 38 255.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]phthalazin-1-amine N-[(1R,2R,4R)-2,4-dimethylcycloh…

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) 3.46 8.9 -24.62 2 3 1 39 256.373 2 ↓
Mid Mid (pH 6-8) 3.46 8.82 -9.17 1 3 0 38 255.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]phthalazin-1-amine N-[(1R,2R,4S)-2,4-dimethylcycloh…

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) 3.46 8.67 -24.62 2 3 1 39 256.373 2 ↓
Mid Mid (pH 6-8) 3.46 8.59 -9.14 1 3 0 38 255.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-4-methyl-phthalazin-1-amine N-[(1R,2S,4S)-2,4-dimethylcycloh…

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) 4.09 9.69 -23.57 2 3 1 39 270.4 2 ↓
Mid Mid (pH 6-8) 4.09 9.72 -25.09 2 3 1 39 270.4 2 ↓
Mid Mid (pH 6-8) 4.09 9.6 -9.51 1 3 0 38 269.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-4-methyl-phthalazin-1-amine N-[(1S,2S,4S)-2,4-dimethylcycloh…

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) 4.09 9.39 -23.7 2 3 1 39 270.4 2 ↓
Mid Mid (pH 6-8) 4.09 9.43 -25.29 2 3 1 39 270.4 2 ↓
Mid Mid (pH 6-8) 4.09 9.31 -10.02 1 3 0 38 269.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-4-methyl-phthalazin-1-amine N-[(1R,2S,4R)-2,4-dimethylcycloh…

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) 4.09 9.07 -23.63 2 3 1 39 270.4 2 ↓
Mid Mid (pH 6-8) 4.09 9.1 -25.31 2 3 1 39 270.4 2 ↓
Mid Mid (pH 6-8) 4.09 8.98 -10.13 1 3 0 38 269.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-4-methyl-phthalazin-1-amine N-[(1S,2S,4R)-2,4-dimethylcycloh…

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) 4.09 9.16 -23.73 2 3 1 39 270.4 2 ↓
Mid Mid (pH 6-8) 4.09 9.19 -25.37 2 3 1 39 270.4 2 ↓
Mid Mid (pH 6-8) 4.09 9.07 -9.99 1 3 0 38 269.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]phthalazin-1-amine 4-chloro-N-[(1S,2R,4R)-2,4-dimet…

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) 4.67 9.46 -8.71 1 3 0 38 289.81 2 ↓
Lo Low (pH 4.5-6) 4.67 9.55 -25.06 2 3 1 39 290.818 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]phthalazin-1-amine 4-chloro-N-[(1S,2R,4S)-2,4-dimet…

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) 4.67 8.84 -9.2 1 3 0 38 289.81 2 ↓
Lo Low (pH 4.5-6) 4.67 8.93 -25.17 2 3 1 39 290.818 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]phthalazin-1-amine 4-chloro-N-[(1R,2R,4R)-2,4-dimet…

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) 4.67 9.16 -9.31 1 3 0 38 289.81 2 ↓
Lo Low (pH 4.5-6) 4.67 9.24 -25.27 2 3 1 39 290.818 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]phthalazin-1-amine 4-chloro-N-[(1R,2R,4S)-2,4-dimet…

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) 4.67 8.93 -9.23 1 3 0 38 289.81 2 ↓
Lo Low (pH 4.5-6) 4.67 9.01 -25.28 2 3 1 39 290.818 2 ↓

Parameters Provided:

ring.id = 524652
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 = 524652 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=524652&filter.purchasability=annotated

Embed Link to Results