UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-ethanamine 2-[(4-benzyl-6-methyl-1,3-dihydr…

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) 3.99 10.16 -38.2 1 4 1 36 341.475 8 ↓
Hi High (pH 8-9.5) 3.99 7.66 -5.98 0 4 0 35 340.467 8 ↓
Lo Low (pH 4.5-6) 3.99 10.38 -87.24 2 4 2 37 342.483 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-propan-2-amine (2S)-1-[(4-benzyl-6-methyl-1,3-d…

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) 4.32 10.4 -36.21 1 4 1 36 355.502 8 ↓
Hi High (pH 8-9.5) 4.32 8.29 -5.36 0 4 0 35 354.494 8 ↓
Lo Low (pH 4.5-6) 4.32 10.64 -88.97 2 4 2 37 356.51 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-propan-2-amine (2R)-1-[(4-benzyl-6-methyl-1,3-d…

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) 4.32 10.42 -36.2 1 4 1 36 355.502 8 ↓
Hi High (pH 8-9.5) 4.32 8.29 -5.84 0 4 0 35 354.494 8 ↓
Lo Low (pH 4.5-6) 4.32 10.66 -85.44 2 4 2 37 356.51 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-5-(2-hydroxy-3-methyl-8-oxa-4-azabicyclo[4.3.0]nona-1,3,5-trien-9-yl)-1-[(4-methoxyphenyl) 6-hydroxy-5-(2-hydroxy-3-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) 1.08 -5.27 -21.77 3 9 0 126 397.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-5-(2-hydroxy-3-methyl-8-oxa-4-azabicyclo[4.3.0]nona-1,3,5-trien-9-yl)-1-[(4-methoxyphenyl) 6-hydroxy-5-(2-hydroxy-3-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) 1.08 -5.21 -17.66 3 9 0 126 397.387 4 ↓

Parameters Provided:

ring.id = 196713
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 = 196713 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=196713&filter.purchasability=annotated

Embed Link to Results