UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20650041
20650041
20648763
20648763

Draw Identity 99% 90% 80% 70%

Popular Name: 3-phenyl-9-(4-pyridylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-phenyl-9-(4-pyridylmethyl)-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) 4.40 8.55 -10 0 5 0 56 438.405 4 ↓
Lo Low (pH 4.5-6) 4.40 9 -42.37 1 5 1 57 439.413 4 ↓

Analogs

20650041
20650041
20648763
20648763

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methoxyphenyl)-9-(4-pyridylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin 3-(4-methoxyphenyl)-9-(4-pyridyl…

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) 4.46 7.85 -10.85 0 6 0 65 468.431 5 ↓
Lo Low (pH 4.5-6) 4.46 8.3 -43.24 1 6 1 66 469.439 5 ↓

Analogs

8993273
8993273
13689463
13689463
8993425
8993425

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-9-(4-pyridylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(3,4-dimethoxyphenyl)-9-(4-pyr…

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) 2.91 6.91 -16.95 0 7 0 74 430.46 5 ↓
Lo Low (pH 4.5-6) 2.91 7.36 -49.74 1 7 1 75 431.468 5 ↓
Lo Low (pH 4.5-6) 2.91 9.75 -64.91 1 7 1 75 431.468 5 ↓

Analogs

9423581
9423581
8991198
8991198
12390955
12390955
12408696
12408696
12323529
12323529

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-2-methyl-9-(4-pyridylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(3,4-dimethoxyphenyl)-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) 3.13 7.5 -16.94 0 7 0 74 444.487 5 ↓
Lo Low (pH 4.5-6) 3.13 10.34 -64.64 1 7 1 75 445.495 5 ↓
Lo Low (pH 4.5-6) 3.13 7.95 -50.17 1 7 1 75 445.495 5 ↓

Analogs

20650041
20650041
20648763
20648763

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-9-(4-pyridylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzox 3-(3,4-dimethoxyphenyl)-9-(4-pyr…

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) 4.04 7.76 -13.11 0 7 0 74 498.457 6 ↓
Lo Low (pH 4.5-6) 4.04 8.21 -45.87 1 7 1 75 499.465 6 ↓

Analogs

8993425
8993425
8993273
8993273

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromophenyl)-9-(4-pyridylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-bromophenyl)-9-(4-pyridylme…

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) 4.07 8.31 -13.5 0 5 0 56 449.304 3 ↓
Lo Low (pH 4.5-6) 4.07 8.77 -46.16 1 5 1 57 450.312 3 ↓
Lo Low (pH 4.5-6) 4.07 11.17 -61.7 1 5 1 57 450.312 3 ↓

Parameters Provided:

ring.id = 7381
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 = 7381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7381&filter.purchasability=annotated

Embed Link to Results