UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-4-[3-(methylamino)pyrido[2,3-b]pyrazin-8-yl]oxy-phenyl]-3-[2-fluoro-5-(trifluoromethyl)p 1-[2-fluoro-4-[3-(methylamino)py…

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) 4.78 7.07 -16.31 3 8 0 101 490.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methylsulfanyl-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ox 1-[2-fluoro-5-(trifluoromethyl)p…

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) 4.97 5.45 -44.85 3 8 0 113 505.453 6 ↓
Mid Mid (pH 6-8) 4.97 5 -52.49 2 8 -1 112 504.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-(dimethylamino)pyrido[2,3-b]pyrazin-8-yl]oxy-2-fluoro-phenyl]-3-[2-fluoro-5-(trifluoromethyl 1-[4-[3-(dimethylamino)pyrido[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) 5.03 9.04 -16.53 2 8 0 92 504.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3-amino-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluoro-phenyl]-3-[2-fluoro-5-(trifluorometh 1-[4-[(3-amino-2-oxo-1H-pyrido[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) 4.31 2.94 -51 4 9 -1 138 491.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-4-[(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluorometh 1-[2-fluoro-4-[(3-methyl-2-oxo-1…

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) 4.93 4.77 -52.29 2 8 -1 112 490.368 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl 1-[4-chloro-3-(trifluoromethyl)p…

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) 5.22 4.34 -51.53 2 8 -1 112 492.796 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2-amino-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluoro-phenyl]-3-[2-fluoro-5-(trifluorometh 1-[4-[(2-amino-3-oxo-4H-pyrido[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) 4.31 2.91 -50.99 4 9 -1 138 491.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methylsulfanyl-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ox 1-[4-chloro-3-(trifluoromethyl)p…

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) 5.49 5.79 -45.57 3 8 0 113 521.908 6 ↓
Mid Mid (pH 6-8) 5.49 5.34 -51.62 2 8 -1 112 520.9 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl 1-[2-fluoro-4-[(2-oxo-1H-pyrido[…

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) 4.70 4.04 -51.43 2 8 -1 112 476.341 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea 1-[2-fluoro-5-(trifluoromethyl)p…

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) 4.61 4.3 -48.38 3 8 0 113 459.359 5 ↓
Mid Mid (pH 6-8) 4.61 3.85 -56.98 2 8 -1 112 458.351 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl 1-[4-chloro-3-(trifluoromethyl)p…

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) 5.22 4.34 -51.01 2 8 -1 112 492.796 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea 1-[4-chloro-3-(trifluoromethyl)p…

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) 5.13 4.64 -48.87 3 8 0 113 475.814 5 ↓
Mid Mid (pH 6-8) 5.13 4.2 -56.12 2 8 -1 112 474.806 5 ↓

Parameters Provided:

ring.id = 188574
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 = 188574 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188574&filter.purchasability=annotated

Embed Link to Results