UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11816818
11816818
55327701
55327701
55327703
55327703

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-(2-methoxyethyl)-3-[(E)-2-methyl-3-phenyl-prop-2-enyl]-3,7-diazaspiro[4.5]decane (5S)-7-(2-methoxyethyl)-3-[(E)-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) 3.86 2.17 -102.31 2 3 2 18 330.516 6 ↓

Analogs

55327701
55327701
55327703
55327703
11816817
11816817

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-(2-methoxyethyl)-3-[(E)-2-methyl-3-phenyl-prop-2-enyl]-3,7-diazaspiro[4.5]decane (5R)-7-(2-methoxyethyl)-3-[(E)-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) 3.86 2 -97.69 2 3 2 18 330.516 6 ↓

Analogs

23368563
23368563

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane (5S)-2-[(E)-3-(4-fluorophenyl)pr…

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) 3.48 9.75 -43.37 1 3 1 17 333.471 6 ↓
Hi High (pH 8-9.5) 3.48 7.25 -4.03 0 3 0 16 332.463 6 ↓
Mid Mid (pH 6-8) 3.48 9.18 -36.11 1 3 1 17 333.471 6 ↓

Analogs

23368559
23368559

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane (5R)-2-[(E)-3-(4-fluorophenyl)pr…

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) 3.48 9.51 -40.34 1 3 1 17 333.471 6 ↓
Hi High (pH 8-9.5) 3.48 7.01 -4.02 0 3 0 16 332.463 6 ↓
Mid Mid (pH 6-8) 3.48 9.08 -35.15 1 3 1 17 333.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[(E)-2-methyl-3-phenyl-allyl]-3,7-diazaspiro[4.5]decane (5S)-3-[(E)-2-methyl-3-phenyl-al…

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) 3.28 7.4 -38.86 2 2 1 20 271.428 3 ↓
Mid Mid (pH 6-8) 3.28 9.92 -107.98 3 2 2 21 272.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[(E)-2-methyl-3-phenyl-allyl]-3,7-diazaspiro[4.5]decane (5R)-3-[(E)-2-methyl-3-phenyl-al…

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) 3.28 7.25 -39.53 2 2 1 20 271.428 3 ↓
Mid Mid (pH 6-8) 3.28 9.69 -103.56 3 2 2 21 272.436 3 ↓

Parameters Provided:

ring.id = 49487
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 = 49487 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49487&filter.purchasability=annotated

Embed Link to Results