UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11814893
11814893
12041689
12041689
12041694
12041694

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Popular Name: N-ethyl-1-(4-methyl-7-methylsulfonyl-quinazolin-2-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]piperidin N-ethyl-1-(4-methyl-7-methylsulf…

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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) 2.44 -6.11 -22.53 0 8 0 93 460.6 6 ↓

Analogs

12041689
12041689
12041694
12041694
11814891
11814891

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-1-(4-methyl-7-methylsulfonyl-quinazolin-2-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]piperidin N-ethyl-1-(4-methyl-7-methylsulf…

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) 2.44 -6.14 -23.74 0 8 0 93 460.6 6 ↓

Analogs

11815271
11815271

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4,6-dimethylquinazolin-2-yl)-N-propyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]piperidine-4-carboxami 1-(4,6-dimethylquinazolin-2-yl)-…

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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) 4.52 -1.92 -16.45 0 6 0 59 410.562 6 ↓

Analogs

11815270
11815270

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4,6-dimethylquinazolin-2-yl)-N-propyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]piperidine-4-carboxami 1-(4,6-dimethylquinazolin-2-yl)-…

Find On: PubMed — Wikipedia — Google

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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) 4.52 -2.12 -13.1 0 6 0 59 410.562 6 ↓

Analogs

12041694
12041694
11814891
11814891
11814893
11814893

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methyl-7-methylsulfonyl-quinazolin-2-yl)-N-propyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]piperidi 1-(4-methyl-7-methylsulfonyl-qui…

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) 2.94 -5.87 -23.47 0 8 0 93 474.627 7 ↓

Analogs

12041689
12041689
11814891
11814891

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methyl-7-methylsulfonyl-quinazolin-2-yl)-N-propyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]piperidi 1-(4-methyl-7-methylsulfonyl-qui…

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) 2.94 -6.07 -20.63 0 8 0 93 474.627 7 ↓

Parameters Provided:

ring.id = 47723
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 = 47723 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=47723&filter.purchasability=annotated

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