Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_rj8ctece0gm4uffo5c32bl3pn4, 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: (3S)-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (3S)-3-(4,5-dimethyl-1,2,4-triaz…

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) 0.79 5.63 -12.09 1 4 0 43 228.299 1 ↓
Lo Low (pH 4.5-6) 0.79 6.93 -43.6 2 4 1 47 229.307 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (3R)-3-(4,5-dimethyl-1,2,4-triaz…

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) 0.79 5.67 -11.16 1 4 0 43 228.299 1 ↓
Lo Low (pH 4.5-6) 0.79 6.93 -43.81 2 4 1 47 229.307 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (3S)-3-(4-ethyl-5-methyl-1,2,4-t…

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) 1.16 6.48 -11.63 1 4 0 43 242.326 2 ↓
Lo Low (pH 4.5-6) 1.16 7.78 -43.18 2 4 1 47 243.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (3R)-3-(4-ethyl-5-methyl-1,2,4-t…

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) 1.16 6.55 -10.71 1 4 0 43 242.326 2 ↓
Lo Low (pH 4.5-6) 1.16 7.8 -42.67 2 4 1 47 243.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (3S)-3-(5-methyl-4-propyl-1,2,4-…

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) 1.66 7.24 -11.07 1 4 0 43 256.353 3 ↓
Lo Low (pH 4.5-6) 1.66 8.54 -42.95 2 4 1 47 257.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (3R)-3-(5-methyl-4-propyl-1,2,4-…

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) 1.66 7.31 -10.16 1 4 0 43 256.353 3 ↓
Lo Low (pH 4.5-6) 1.66 8.56 -42.42 2 4 1 47 257.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (3S)-3-(4-isopropyl-5-methyl-1,2…

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) 1.53 6.6 -11.47 1 4 0 43 256.353 2 ↓
Lo Low (pH 4.5-6) 1.53 7.92 -41.03 2 4 1 47 257.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (3R)-3-(4-isopropyl-5-methyl-1,2…

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) 1.53 6.65 -10.49 1 4 0 43 256.353 2 ↓
Lo Low (pH 4.5-6) 1.53 7.91 -41.07 2 4 1 47 257.361 2 ↓

Parameters Provided:

ring.id = 604264
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 = 604264 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=604264&filter.purchasability=annotated

Embed Link to Results