UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4816218
4816218

Draw Identity 99% 90% 80% 70%

Popular Name: allylsulfanyl-cyclohexyl-ethyl-BLAHone allylsulfanyl-cyclohexyl-ethyl-B…

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) 6.60 11.55 -6.88 1 3 0 46 380.557 5 ↓

Analogs

4816218
4816218

Draw Identity 99% 90% 80% 70%

Popular Name: allylsulfanyl-cyclohexyl-ethyl-BLAHone allylsulfanyl-cyclohexyl-ethyl-B…

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) 6.60 11.85 -6.65 1 3 0 46 380.557 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,5-diethyl-2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one 5,5-diethyl-2-[(4-oxo-3H-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) 5.29 10.66 -14.43 2 6 0 92 444.56 5 ↓
Hi High (pH 8-9.5) 5.75 9.6 -45.48 1 6 -1 95 443.552 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,5-diethyl-2-[(3-methyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one 5,5-diethyl-2-[(3-methyl-4-oxo-q…

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) 4.80 12.59 -15.88 1 6 0 81 458.587 5 ↓
Hi High (pH 8-9.5) 5.26 11.51 -46.47 0 6 -1 84 457.579 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,5-diethyl-2-[(3-ethyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3,6-dihydrobenzo[h]quinazolin-4-one 5,5-diethyl-2-[(3-ethyl-4-oxo-qu…

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) 5.18 13.44 -15.79 1 6 0 81 472.614 6 ↓
Hi High (pH 8-9.5) 5.63 12.37 -46.59 0 6 -1 84 471.606 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-allyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one 2-[(3-allyl-4-oxo-quinazolin-2-y…

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) 5.45 14.02 -15.31 1 6 0 81 484.625 7 ↓
Hi High (pH 8-9.5) 5.90 12.95 -46.53 0 6 -1 84 483.617 7 ↓

Analogs

4005643
4005643

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-(allylthio)-3-benzyl-5-cyclohexyl-5-methyl-6H-benzo[h]quinazolin-4-one (5S)-2-(allylthio)-3-benzyl-5-cy…

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) 7.38 2.2 -8.14 0 3 0 34 456.655 6 ↓

Analogs

4005643
4005643

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-(allylthio)-3-benzyl-5-cyclohexyl-5-methyl-6H-benzo[h]quinazolin-4-one (5R)-2-(allylthio)-3-benzyl-5-cy…

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) 7.38 2.33 -7.69 0 3 0 34 456.655 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one 3-allyl-2-{[2-(4-bromophenyl)-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) 6.01 1.44 -10.98 0 4 0 51 495.442 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-(2-hydroxyethylamino)-dimethyl-BLAHone benzyl-(2-hydroxyethylamino)-dim…

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) 3.63 -1.6 -11.96 2 5 0 67 375.472 5 ↓

Analogs

39977170
39977170
39977229
39977229
39979351
39979351
39980140
39980140

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(dipropylamino)methyl]-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one 2-[(dipropylamino)methyl]-5,5-di…

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) 4.73 10.52 -7.76 1 4 0 49 367.537 8 ↓
Mid Mid (pH 6-8) 5.19 10.35 -38.42 1 4 0 53 367.537 8 ↓

Parameters Provided:

ring.id = 3697
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 = 3697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3697&filter.purchasability=annotated

Embed Link to Results