UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

17020857
17020857
17020858
17020858

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7E,7aS)-7-benzylidene-7a-morpholino-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydrobenzotriaz (3aR,7E,7aS)-7-benzylidene-7a-mo…

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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) 5.72 6.82 -6.98 0 5 0 40 442.485 4 ↓
Lo Low (pH 4.5-6) 5.72 9.12 -36.12 1 5 1 42 443.493 4 ↓

Analogs

17020857
17020857
17020858
17020858

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7E,7aS)-7-benzylidene-7a-morpholino-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydrobenzotriaz (3aS,7E,7aS)-7-benzylidene-7a-mo…

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) 5.72 8.32 -6.84 0 5 0 40 442.485 4 ↓
Lo Low (pH 4.5-6) 5.72 9.97 -40.22 1 5 1 42 443.493 4 ↓

Analogs

17020857
17020857
17020858
17020858

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7E,7aR)-7-benzylidene-7a-morpholino-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydrobenzotriaz (3aR,7E,7aR)-7-benzylidene-7a-mo…

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) 5.72 8.29 -6.75 0 5 0 40 442.485 4 ↓
Lo Low (pH 4.5-6) 5.72 10 -40.28 1 5 1 42 443.493 4 ↓

Analogs

17020857
17020857
17020858
17020858

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7E,7aR)-7-benzylidene-7a-morpholino-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydrobenzotriaz (3aS,7E,7aR)-7-benzylidene-7a-mo…

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) 5.72 9.32 -5.98 0 5 0 40 442.485 4 ↓
Lo Low (pH 4.5-6) 5.72 10.41 -38.79 1 5 1 42 443.493 4 ↓

Parameters Provided:

ring.id = 93011
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 = 93011 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=93011&filter.purchasability=annotated

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