UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [5-[[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-furyl]methanol [5-[[(5S)-9-[(4-fluorophenyl)met…

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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) 2.77 7.45 -40.58 2 4 1 41 359.465 5 ↓
Mid Mid (pH 6-8) 2.77 7 -49.44 2 4 1 41 359.465 5 ↓

Analogs

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Popular Name: [5-[[(5R)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-furyl]methanol [5-[[(5R)-9-[(4-fluorophenyl)met…

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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) 2.77 7.75 -43.47 2 4 1 41 359.465 5 ↓
Mid Mid (pH 6-8) 2.77 7.18 -50.18 2 4 1 41 359.465 5 ↓

Analogs

12430265
12430265
12430266
12430266

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Popular Name: [5-[[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-furyl]methanol [5-[[(5S)-9-[(3,4-difluorophenyl…

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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) 2.86 7.48 -46.06 2 4 1 41 377.455 5 ↓

Analogs

12430265
12430265
12430266
12430266

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-furyl]methanol [5-[[(5R)-9-[(3,4-difluorophenyl…

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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) 2.86 7.81 -45.24 2 4 1 41 377.455 5 ↓

Analogs

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

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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) 3.39 9.97 -40.13 1 4 1 30 373.492 6 ↓
Mid Mid (pH 6-8) 3.39 9.53 -47.78 1 4 1 30 373.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.39 9.95 -42.61 1 4 1 30 373.492 6 ↓
Mid Mid (pH 6-8) 3.39 9.48 -49.04 1 4 1 30 373.492 6 ↓

Parameters Provided:

ring.id = 396845
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 = 396845 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=396845&filter.purchasability=annotated

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