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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41815777
41815777
41815779
41815779
41815781
41815781
42058657
42058657
42058658
42058658

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-2-sulfanyl-quinazolin-4-o 7-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 2.61 8.09 -40.33 0 5 -1 61 356.471 1 ↓
Mid Mid (pH 6-8) 2.15 9.37 -11.37 1 5 0 58 357.479 1 ↓

Analogs

41815779
41815779
41815781
41815781
42058657
42058657
42058658
42058658
42058659
42058659

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-2-sulfanyl-quinazolin-4-o 7-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 2.61 8.09 -39.66 0 5 -1 61 356.471 1 ↓
Mid Mid (pH 6-8) 2.15 9.36 -10.64 1 5 0 58 357.479 1 ↓

Analogs

41815781
41815781
42058657
42058657
42058658
42058658
42058659
42058659
42058660
42058660

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-2-sulfanyl-quinazolin-4-o 7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-o…

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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) 2.61 7.99 -35.94 0 5 -1 61 356.471 1 ↓
Mid Mid (pH 6-8) 2.15 9.27 -12.26 1 5 0 58 357.479 1 ↓

Analogs

42058657
42058657
42058658
42058658
42058659
42058659
42058660
42058660
41815776
41815776

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-2-sulfanyl-quinazolin-4-o 7-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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) 2.61 8.06 -35.31 0 5 -1 61 356.471 1 ↓
Mid Mid (pH 6-8) 2.15 9.33 -11.51 1 5 0 58 357.479 1 ↓

Analogs

41815785
41815785
41815787
41815787
41815789
41815789

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-ethyl-2-sulfanyl-quinazolin-4-on 7-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 2.99 9.13 -40.63 0 5 -1 61 370.498 2 ↓
Mid Mid (pH 6-8) 2.53 10.42 -11.02 1 5 0 58 371.506 2 ↓

Analogs

41815787
41815787
41815789
41815789
41815783
41815783

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-ethyl-2-sulfanyl-quinazolin-4-on 7-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 2.99 9.12 -39.97 0 5 -1 61 370.498 2 ↓
Mid Mid (pH 6-8) 2.53 10.41 -10.32 1 5 0 58 371.506 2 ↓

Analogs

41815789
41815789
41815783
41815783
41815785
41815785

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-ethyl-2-sulfanyl-quinazolin-4-on 7-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-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) 2.99 9.03 -36.21 0 5 -1 61 370.498 2 ↓
Mid Mid (pH 6-8) 2.53 10.32 -11.89 1 5 0 58 371.506 2 ↓

Analogs

41815783
41815783
41815785
41815785
41815787
41815787

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-ethyl-2-sulfanyl-quinazolin-4-on 7-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-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) 2.99 9.09 -35.52 0 5 -1 61 370.498 2 ↓
Mid Mid (pH 6-8) 2.53 10.38 -11.23 1 5 0 58 371.506 2 ↓

Analogs

42058658
42058658
42058659
42058659
42058660
42058660
41815776
41815776
41815777
41815777

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-2-sulfanyl-qu 7-[(4R,4aR,8aS)-4-methyl-3,4,4a,…

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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) 3.09 8.29 -35.18 0 5 -1 61 370.498 1 ↓
Mid Mid (pH 6-8) 2.63 9.56 -11.34 1 5 0 58 371.506 1 ↓

Analogs

42058659
42058659
42058660
42058660
41815776
41815776
41815777
41815777
41815779
41815779

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-2-sulfanyl-qu 7-[(4S,4aR,8aS)-4-methyl-3,4,4a,…

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) 3.09 8.52 -35.18 0 5 -1 61 370.498 1 ↓
Mid Mid (pH 6-8) 2.63 9.78 -11.52 1 5 0 58 371.506 1 ↓

Analogs

42058660
42058660
41815776
41815776
41815777
41815777
41815779
41815779
41815781
41815781

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-2-sulfanyl-qu 7-[(4R,4aR,8aR)-4-methyl-3,4,4a,…

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) 3.09 8.55 -39.48 0 5 -1 61 370.498 1 ↓
Mid Mid (pH 6-8) 2.63 9.82 -10.5 1 5 0 58 371.506 1 ↓

Analogs

41815776
41815776
41815777
41815777
41815779
41815779
41815781
41815781
42058657
42058657

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4S,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-2-sulfanyl-qu 7-[(4S,4aR,8aR)-4-methyl-3,4,4a,…

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) 3.09 8.41 -35.58 0 5 -1 61 370.498 1 ↓
Mid Mid (pH 6-8) 2.63 9.67 -12.31 1 5 0 58 371.506 1 ↓

Parameters Provided:

ring.id = 579420
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 = 579420 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=579420&filter.purchasability=annotated

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