UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-5-(4-pyridyl)-7,8,9,10-tetrahydro-[1,2,4]triazolo[4,3-c]quinazolin-3-one 2-butyl-5-(4-pyridyl)-7,8,9,10-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) 3.02 10.1 -8.6 0 6 0 65 323.4 4 ↓
Lo Low (pH 4.5-6) 3.02 10.55 -36.82 1 6 1 66 324.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-2-methyl-7,8,9,10-tetrahydro-[1,2,4]triazolo[4,3-c]quinazolin-3-one 5-ethyl-2-methyl-7,8,9,10-tetrah…

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) 1.41 7.66 -7.17 0 5 0 52 232.287 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-5-ethyl-7,8,9,10-tetrahydro-[1,2,4]triazolo[4,3-c]quinazolin-3 2-[(3,5-dimethylisoxazol-4-yl)me…

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) 1.86 9.88 -9.94 0 7 0 78 327.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,8,9,10-tetrahydro-[1,2,4]triazolo[4,3-c]quinazol 5-ethyl-2-[(3-methyl-1,2,4-oxadi…

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) 1.09 7.05 -11.58 0 8 0 91 314.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7,8,9,10-tetrahydro-[1,2,4]triazolo[4,3-c]quinazoli 5-ethyl-2-[(3-ethyl-1,2,4-oxadia…

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) 1.66 7.67 -11.37 0 8 0 91 328.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-ethyl-7,8,9,10-tetrahydro-[1,2,4]triazolo[4,3-c]qui 2-[(3-cyclopropyl-1,2,4-oxadiazo…

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) 1.45 8.58 -11.65 0 8 0 91 340.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-isopropyl-3-oxo-7,8,9,10-tetrahydro-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetonitrile 2-(5-isopropyl-3-oxo-7,8,9,10-te…

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) 1.68 8.69 -10.97 0 6 0 76 271.324 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-5-isopropyl-7,8,9,10-tetrahydro-[1,2,4]triazolo[4,3-c]quinazol 2-[(3,5-dimethylisoxazol-4-yl)me…

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) 2.35 10.21 -9.49 0 7 0 78 341.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,8,9,10-tetrahydro-[1,2,4]triazolo[4,3-c]quin 5-isopropyl-2-[(3-methyl-1,2,4-o…

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) 1.57 7.4 -11.79 0 8 0 91 328.376 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclopropyl-5-ethyl-7,8,9,10-tetrahydro-[1,2,4]triazolo[4,3-c]quinazolin-3-one 2-cyclopropyl-5-ethyl-7,8,9,10-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) 1.78 9.34 -7.36 0 5 0 52 258.325 2 ↓

Parameters Provided:

ring.id = 377795
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 = 377795 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=377795&filter.purchasability=annotated

Embed Link to Results