UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(S)-[2-hydroxyethyl(methyl)amino]-(4-nitrophenyl)methyl]-2-methyl-thiazolo[2,3-e][1,2,4]triazol-6 5-[(S)-[2-hydroxyethyl(methyl)am…

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) 1.64 2.47 -11.74 2 9 0 120 363.399 6 ↓
Mid Mid (pH 6-8) 1.64 3.2 -48.28 1 9 -1 123 362.391 6 ↓
Lo Low (pH 4.5-6) 1.64 5.22 -42.73 2 9 0 124 363.399 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(R)-[2-hydroxyethyl(methyl)amino]-(4-nitrophenyl)methyl]thiazolo[2,3-e][1,2,4]triazol-6-ol 5-[(R)-[2-hydroxyethyl(methyl)am…

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) 1.55 2.51 -11.77 2 9 0 120 349.372 6 ↓
Mid Mid (pH 6-8) 1.55 3.22 -44.96 1 9 -1 123 348.364 6 ↓
Lo Low (pH 4.5-6) 1.55 5.38 -43.04 2 9 0 124 349.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(S)-[bis(2-hydroxyethyl)amino]-(4-chlorophenyl)methyl]-2-methyl-thiazolo[2,3-e][1,2,4]triazol-6-o 5-[(S)-[bis(2-hydroxyethyl)amino…

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) 1.73 2.6 -35.04 3 7 0 98 382.873 7 ↓
Hi High (pH 8-9.5) 1.73 0.03 -6.97 3 7 0 94 382.873 7 ↓
Hi High (pH 8-9.5) 1.73 0.74 -45.41 2 7 -1 97 381.865 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(R)-(2-chloro-6-fluoro-phenyl)-[2-hydroxyethyl(methyl)amino]methyl]-2-methyl-thiazolo[2,3-e][1,2, 5-[(R)-(2-chloro-6-fluoro-phenyl…

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) 2.43 4.94 -38.24 2 6 0 78 370.837 5 ↓
Hi High (pH 8-9.5) 2.43 3.25 -52.7 1 6 -1 77 369.829 5 ↓
Mid Mid (pH 6-8) 2.43 2.55 -10.22 2 6 0 74 370.837 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(R)-(2,6-dichlorophenyl)-[2-hydroxyethyl(methyl)amino]methyl]thiazolo[2,3-e][1,2,4]triazol-6-ol 5-[(R)-(2,6-dichlorophenyl)-[2-h…

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) 2.86 5.37 -37.97 2 6 0 78 373.265 5 ↓
Hi High (pH 8-9.5) 2.86 4.29 -47.91 1 6 -1 77 372.257 5 ↓
Mid Mid (pH 6-8) 2.86 3.79 -8.99 2 6 0 74 373.265 5 ↓

Parameters Provided:

ring.id = 557509
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 = 557509 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=557509&filter.purchasability=annotated

Embed Link to Results