UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-3-methyl-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[5,4-b]quinazoline-8-carboxamide N-isopentyl-3-methyl-11-oxo-1,2,…

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) 2.05 8.03 -57.98 2 6 1 68 343.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-3-isopropyl-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[5,4-b]quinazoline-8-carboxamide N-isopentyl-3-isopropyl-11-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) 2.72 9.08 -55.57 2 6 1 68 371.505 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-benzyl-N-isobutyl-11-oxo-N-prop-2-ynyl-1,2,4,5-tetrahydro-[1,4]diazepino[5,4-b]quinazoline-8-carbo 3-benzyl-N-isobutyl-11-oxo-N-pro…

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) 2.85 11.63 -12.28 0 6 0 58 442.563 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-3-isopropyl-N-methyl-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[5,4-b]quinazoline-8-carbo N-cyclohexyl-3-isopropyl-N-methy…

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 11.19 -54.94 1 6 1 60 397.543 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2R)-2-(2-hydroxyethyl)piperidine-1-carbonyl]-3-isopropyl-1,2,4,5-tetrahydro-[1,4]diazepino[5,4-b 8-[(2R)-2-(2-hydroxyethyl)piperi…

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) 1.38 7.63 -58.28 2 7 1 80 413.542 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2S)-2-(2-hydroxyethyl)piperidine-1-carbonyl]-3-isopropyl-1,2,4,5-tetrahydro-[1,4]diazepino[5,4-b 8-[(2S)-2-(2-hydroxyethyl)piperi…

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) 1.38 7.61 -58.24 2 7 1 80 413.542 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-8-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[5,4-b]quinazolin-11-one 3-isopropyl-8-(thiomorpholine-4-…

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) 1.23 9.59 -54.86 1 6 1 60 387.529 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-9-(morpholine-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[5,4-b]quinazolin-11-one 3-isopropyl-9-(morpholine-4-carb…

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) 0.69 7.38 -56.38 1 7 1 69 371.461 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-3-methyl-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[5,4-b]quinazoline-8-carboxamide N-isopropyl-3-methyl-11-oxo-1,2,…

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) 1.07 6.8 -58.09 2 6 1 68 315.397 2 ↓

Parameters Provided:

ring.id = 49614
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 = 49614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49614&filter.purchasability=annotated

Embed Link to Results