UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12642554
12642554
12642561
12642561

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-(3-chloro-2-methyl-phenyl)-keto-N'-(5-methylisoxazol-3-yl)BLAHdicarboxamide N-tert-butyl-(3-chloro-2-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) 3.18 8.33 -20.4 2 9 0 114 498.967 5 ↓

Analogs

12642543
12642543
12642549
12642549

Draw Identity 99% 90% 80% 70%

Popular Name: N'-tert-butyl-keto-methyl-N-(5-methylisoxazol-3-yl)-(o-tolyl)BLAHdicarboxamide N'-tert-butyl-keto-methyl-N-(5-m…

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) 2.99 8.59 -20.9 2 9 0 114 478.549 5 ↓

Analogs

12642594
12642594
33939917
33939917
33939918
33939918
33939919
33939919

Draw Identity 99% 90% 80% 70%

Popular Name: (3-acetylphenyl)-N-tert-butyl-keto-methyl-N'-(5-methylisoxazol-3-yl)BLAHdicarboxamide (3-acetylphenyl)-N-tert-butyl-ke…

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) 2.47 8.6 -29.3 2 10 0 131 506.559 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-(3-fluorophenyl)-keto-methyl-N'-(5-methylisoxazol-3-yl)BLAHdicarboxamide N-tert-butyl-(3-fluorophenyl)-ke…

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) 2.73 7.22 -22.11 2 9 0 114 482.512 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-(2-chlorophenyl)-keto-methyl-N'-(5-methylisoxazol-3-yl)BLAHdicarboxamide N-tert-butyl-(2-chlorophenyl)-ke…

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) 3.22 8.31 -18.89 2 9 0 114 498.967 5 ↓

Parameters Provided:

ring.id = 226081
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 = 226081 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=226081&filter.purchasability=annotated

Embed Link to Results