UCSF
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Analogs

11813856
11813856

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Popular Name: (3R)-N-[(3-methylisoxazol-5-yl)methyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl)piperi (3R)-N-[(3-methylisoxazol-5-yl)m…

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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) 3.45 -2.71 -17.41 1 7 0 84 417.513 5 ↓

Analogs

11813854
11813854

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Popular Name: (3S)-N-[(3-methylisoxazol-5-yl)methyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl)piperi (3S)-N-[(3-methylisoxazol-5-yl)m…

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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) 3.45 -2.91 -16.08 1 7 0 84 417.513 5 ↓

Analogs

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Popular Name: (3S)-N-(isoxazol-5-ylmethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-car (3S)-N-(isoxazol-5-ylmethyl)-1-(…

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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) 3.23 10.13 -14.38 1 7 0 84 403.486 5 ↓
Mid Mid (pH 6-8) 3.23 10.46 -33.01 2 7 1 85 404.494 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(isoxazol-5-ylmethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-car (3R)-N-(isoxazol-5-ylmethyl)-1-(…

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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) 3.23 10.15 -15.4 1 7 0 84 403.486 5 ↓
Mid Mid (pH 6-8) 3.23 10.48 -32.84 2 7 1 85 404.494 5 ↓

Parameters Provided:

ring.id = 46930
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 = 46930 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=46930&filter.purchasability=annotated

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