UCSF
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Analogs

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Popular Name: (3S)-4-benzoyl-8-(4-ethylbenzoyl)-N-(2-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-8-(4-ethylbenzoyl…

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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) 2.03 9.19 -18.66 1 8 0 92 512.61 6 ↓
Lo Low (pH 4.5-6) 2.03 9.48 -59.96 2 8 1 93 513.618 6 ↓

Analogs

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Popular Name: (3R)-4-benzoyl-8-(4-ethylbenzoyl)-N-(2-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-8-(4-ethylbenzoyl…

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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) 2.03 8.85 -18.48 1 8 0 92 512.61 6 ↓
Lo Low (pH 4.5-6) 2.03 9.26 -58.57 2 8 1 93 513.618 6 ↓

Analogs

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Popular Name: (3S)-8-(4-fluorobenzoyl)-4-(4-methylbenzoyl)-N-(2-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-8-(4-fluorobenzoyl)-4-(4-me…

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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) 1.72 8.25 -15.32 1 8 0 92 516.573 5 ↓
Lo Low (pH 4.5-6) 1.72 8.63 -56.38 2 8 1 93 517.581 5 ↓

Analogs

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Popular Name: (3R)-8-(4-fluorobenzoyl)-4-(4-methylbenzoyl)-N-(2-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-8-(4-fluorobenzoyl)-4-(4-me…

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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) 1.72 8.36 -17.19 1 8 0 92 516.573 5 ↓
Lo Low (pH 4.5-6) 1.72 8.86 -57.67 2 8 1 93 517.581 5 ↓

Analogs

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Popular Name: (3S)-4,8-bis(4-methylbenzoyl)-N-(2-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4,8-bis(4-methylbenzoyl)-N-…

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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) 2.01 9.09 -18.98 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 2.01 9.37 -60.5 2 8 1 93 513.618 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4,8-bis(4-methylbenzoyl)-N-(2-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4,8-bis(4-methylbenzoyl)-N-…

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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) 2.01 8.75 -18.73 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 2.01 9.16 -59.21 2 8 1 93 513.618 5 ↓

Parameters Provided:

ring.id = 21062
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 = 21062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=21062&filter.purchasability=annotated

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