Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_046p3mmae1fin1of9m6mm251f6, 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: 2,7-dimethyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine 2,7-dimethyl-N-[(1S)-1-(1-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) 1.05 8.17 -96.9 3 6 2 61 302.426 3 ↓
Hi High (pH 8-9.5) 1.05 5.66 -9.27 1 6 0 59 300.41 3 ↓
Mid Mid (pH 6-8) 1.05 7.77 -45.52 2 6 1 60 301.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-dimethyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine 2,7-dimethyl-N-[(1R)-1-(1-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) 1.05 8.18 -96.47 3 6 2 61 302.426 3 ↓
Hi High (pH 8-9.5) 1.05 5.65 -9.23 1 6 0 59 300.41 3 ↓
Mid Mid (pH 6-8) 1.05 7.77 -45.13 2 6 1 60 301.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1R)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4, 1-[4-[[(1R)-1-(1-ethyl-3,5-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) 1.23 9.05 -41.7 2 7 1 77 371.509 4 ↓
Mid Mid (pH 6-8) 1.23 8.64 -13.87 1 7 0 76 370.501 4 ↓
Lo Low (pH 4.5-6) 1.23 9.19 -81.21 3 7 2 78 372.517 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1S)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4, 1-[4-[[(1S)-1-(1-ethyl-3,5-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) 1.23 9.04 -41.67 2 7 1 77 371.509 4 ↓
Mid Mid (pH 6-8) 1.23 8.66 -13.8 1 7 0 76 370.501 4 ↓
Lo Low (pH 4.5-6) 1.23 9.18 -81.23 3 7 2 78 372.517 4 ↓

Parameters Provided:

ring.id = 402614
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 = 402614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=402614&filter.purchasability=annotated

Embed Link to Results