UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diisobutyl-[2-(3-pyridyl)quinazolin-4-yl]amine diisobutyl-[2-(3-pyridyl)quinazo…

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) 5.05 0.04 -8.52 0 4 0 41 334.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1,1,1-trifluoro-4-[[2-(3-pyridyl)quinazolin-4-yl]amino]butan-2-ol (2S)-1,1,1-trifluoro-4-[[2-(3-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) 2.75 5.72 -12.97 2 5 0 71 348.328 6 ↓
Lo Low (pH 4.5-6) 2.75 6.07 -30.45 3 5 1 72 349.336 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1,1,1-trifluoro-4-[[2-(3-pyridyl)quinazolin-4-yl]amino]butan-2-ol (2R)-1,1,1-trifluoro-4-[[2-(3-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) 2.75 5.72 -12.97 2 5 0 71 348.328 6 ↓
Lo Low (pH 4.5-6) 2.75 6.07 -30.43 3 5 1 72 349.336 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(3-pyridyl)quinazolin-4-yl]amino]butan-1-ol (2S)-2-[[2-(3-pyridyl)quinazolin…

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) 2.80 5.33 -10.39 2 5 0 71 294.358 5 ↓
Lo Low (pH 4.5-6) 2.80 5.84 -25.59 3 5 1 72 295.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(3-pyridyl)quinazolin-4-yl]amino]butan-1-ol (2R)-2-[[2-(3-pyridyl)quinazolin…

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) 2.80 5.32 -10.41 2 5 0 71 294.358 5 ↓
Lo Low (pH 4.5-6) 2.80 5.84 -25.56 3 5 1 72 295.366 5 ↓

Parameters Provided:

ring.id = 152248
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 = 152248 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=152248&filter.purchasability=annotated

Embed Link to Results