UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13736258
13736258
13687824
13687824
13726242
13726242

Draw Identity 99% 90% 80% 70%

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

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) 6.62 11.27 -10.73 0 5 0 52 495.497 7 ↓
Lo Low (pH 4.5-6) 6.62 14.1 -52.54 1 5 1 53 496.505 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 5.48 11.07 -11.76 0 4 0 43 397.474 5 ↓
Mid Mid (pH 6-8) 5.48 13.93 -56.27 1 4 1 44 398.482 5 ↓

Analogs

12391127
12391127
12408173
12408173
12391499
12391499
12409052
12409052
12322295
12322295

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-phenyl-9-(3-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 2-methyl-3-phenyl-9-(3-phenylpro…

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) 5.70 11.69 -11.47 0 4 0 43 411.501 5 ↓
Mid Mid (pH 6-8) 5.70 14.53 -55.71 1 4 1 44 412.509 5 ↓

Analogs

13690237
13690237
13726888
13726888

Draw Identity 99% 90% 80% 70%

Popular Name: 3-phenyl-9-(3-phenylpropyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-phenyl-9-(3-phenylpropyl)-2-(t…

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) 6.61 11.92 -8.25 0 4 0 43 465.471 6 ↓
Lo Low (pH 4.5-6) 6.61 14.78 -51.32 1 4 1 44 466.479 6 ↓

Analogs

13692368
13692368
13727178
13727178

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-9-(3-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-chlorophenyl)-9-(3-phenylpr…

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) 6.15 11.59 -11.35 0 4 0 43 431.919 5 ↓
Mid Mid (pH 6-8) 6.15 14.45 -57.06 1 4 1 44 432.927 5 ↓

Analogs

12391127
12391127
12408173
12408173

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-2-methyl-9-(3-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-chlorophenyl)-2-methyl-9-(3…

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) 6.38 12.21 -10.79 0 4 0 43 445.946 5 ↓
Mid Mid (pH 6-8) 6.38 15.04 -56.16 1 4 1 44 446.954 5 ↓

Analogs

13687973
13687973
13691810
13691810

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-9-(3-phenylpropyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4 3-(4-chlorophenyl)-9-(3-phenylpr…

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) 7.29 12.44 -7.51 0 4 0 43 499.916 6 ↓
Lo Low (pH 4.5-6) 7.29 15.3 -51.77 1 4 1 44 500.924 6 ↓

Analogs

8992517
8992517
12408256
12408256
12322629
12322629
13691501
13691501

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methoxyphenyl)-9-(3-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-methoxyphenyl)-9-(3-phenylp…

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) 5.53 10.38 -13.06 0 5 0 52 427.5 6 ↓
Mid Mid (pH 6-8) 5.53 13.22 -58.32 1 5 1 53 428.508 6 ↓

Analogs

12409052
12409052
12322295
12322295
12391179
12391179
12391127
12391127
12322628
12322628

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methoxyphenyl)-2-methyl-9-(3-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-methoxyphenyl)-2-methyl-9-(…

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) 5.75 10.98 -12.08 0 5 0 52 441.527 6 ↓
Mid Mid (pH 6-8) 5.75 13.82 -56.73 1 5 1 53 442.535 6 ↓

Analogs

13689133
13689133
13733891
13733891

Draw Identity 99% 90% 80% 70%

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

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) 6.67 11.24 -9.01 0 5 0 52 495.497 7 ↓
Lo Low (pH 4.5-6) 6.67 14.07 -52.63 1 5 1 53 496.505 7 ↓

Analogs

12408696
12408696
12323529
12323529
12391270
12391270
12390955
12390955
8992517
8992517

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-2-methyl-9-(3-phenylpropyl)-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) 5.34 10.89 -14.92 0 6 0 61 471.553 7 ↓
Mid Mid (pH 6-8) 5.34 13.72 -60.46 1 6 1 62 472.561 7 ↓

Analogs

13689133
13689133
13733891
13733891

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-9-(3-phenylpropyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxa 3-(3,4-dimethoxyphenyl)-9-(3-phe…

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) 6.26 11.15 -11.27 0 6 0 61 525.523 8 ↓
Lo Low (pH 4.5-6) 6.26 13.98 -55.67 1 6 1 62 526.531 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 6.29 11.7 -11.27 0 4 0 43 476.37 5 ↓
Mid Mid (pH 6-8) 6.29 14.55 -57.08 1 4 1 44 477.378 5 ↓

Analogs

12391127
12391127

Draw Identity 99% 90% 80% 70%

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

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) 6.51 12.32 -10.71 0 4 0 43 490.397 5 ↓
Mid Mid (pH 6-8) 6.51 15.16 -56.13 1 4 1 44 491.405 5 ↓

Parameters Provided:

ring.id = 565690
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 = 565690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=565690&filter.purchasability=annotated

Embed Link to Results