UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11844526
11844526
55042243
55042243
55042244
55042244

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-[(4-fluorophenyl)methyl]-3-[(6-methyl-2-pyridyl)methyl]-3,7-diazaspiro[4.5]decane (5S)-7-[(4-fluorophenyl)methyl]-…

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) 2.82 1.93 -110.29 2 3 2 22 355.501 4 ↓

Analogs

55042243
55042243
55042244
55042244
11844525
11844525

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-[(4-fluorophenyl)methyl]-3-[(6-methyl-2-pyridyl)methyl]-3,7-diazaspiro[4.5]decane (5R)-7-[(4-fluorophenyl)methyl]-…

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) 2.82 1.87 -110.2 2 3 2 22 355.501 4 ↓

Analogs

11844525
11844525
11844526
11844526

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-[(4-fluorophenyl)methyl]-3-[(6-methyl-2-pyridyl)methyl]-3,7-diazaspiro[4.5]decane (5S)-7-[(4-fluorophenyl)methyl]-…

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) 2.82 10.28 -41.11 1 3 1 21 354.493 4 ↓
Hi High (pH 8-9.5) 2.82 8.4 -6.09 0 3 0 19 353.485 4 ↓
Mid Mid (pH 6-8) 2.82 10.65 -86.86 2 3 2 22 355.501 4 ↓

Analogs

11844525
11844525
11844526
11844526

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-[(4-fluorophenyl)methyl]-3-[(6-methyl-2-pyridyl)methyl]-3,7-diazaspiro[4.5]decane (5R)-7-[(4-fluorophenyl)methyl]-…

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) 2.82 10.24 -47.53 1 3 1 21 354.493 4 ↓
Hi High (pH 8-9.5) 2.82 8.19 -6.55 0 3 0 19 353.485 4 ↓
Mid Mid (pH 6-8) 2.82 10.62 -85.23 2 3 2 22 355.501 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-[(2-fluorophenyl)methyl]-2-(2-pyridylmethyl)-2,9-diazaspiro[4.5]decane (5S)-9-[(2-fluorophenyl)methyl]-…

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 9.62 -36.9 1 3 1 21 340.466 4 ↓
Hi High (pH 8-9.5) 2.72 7.48 -7.3 0 3 0 19 339.458 4 ↓
Hi High (pH 8-9.5) 2.72 9.94 -35.89 1 3 1 21 340.466 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-[(2-fluorophenyl)methyl]-2-(2-pyridylmethyl)-2,9-diazaspiro[4.5]decane (5R)-9-[(2-fluorophenyl)methyl]-…

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 9.55 -35.08 1 3 1 21 340.466 4 ↓
Hi High (pH 8-9.5) 2.72 10.03 -37.88 1 3 1 21 340.466 4 ↓
Hi High (pH 8-9.5) 2.72 7.48 -5.77 0 3 0 19 339.458 4 ↓

Parameters Provided:

ring.id = 61219
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 = 61219 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=61219&filter.purchasability=annotated

Embed Link to Results