UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34465609
34465609
36456654
36456654
36456655
36456655
36456656
36456656

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Popular Name: [(3R,4R)-3-hydroxy-4-(4-hydroxy-1-piperidyl)-1-piperidyl]-(4-vinylphenyl)methanone [(3R,4R)-3-hydroxy-4-(4-hydroxy-…

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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) 0.29 -4.2 -42.93 3 5 1 65 331.436 3 ↓

Analogs

36190809
36190809
36796803
36796803
37041738
37041738
19256708
19256708

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Popular Name: (3-aminophenyl)-[4-(1-piperidyl)-1-piperidyl]methanone (3-aminophenyl)-[4-(1-piperidyl)…

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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) 1.28 7.16 -42.19 3 4 1 51 288.415 2 ↓

Analogs

36190799
36190799
36796795
36796795
1741828
1741828

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Popular Name: (4-aminophenyl)-[4-(1-piperidyl)-1-piperidyl]methanone (4-aminophenyl)-[4-(1-piperidyl)…

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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) 1.31 7.16 -41.99 3 4 1 51 288.415 2 ↓

Analogs

39384268
39384268
40637975
40637975
36190814
36190814
37505153
37505153
22167789
22167789

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Popular Name: (2-aminophenyl)-[4-(1-piperidyl)-1-piperidyl]methanone (2-aminophenyl)-[4-(1-piperidyl)…

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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) 1.67 7.34 -40.24 3 4 1 51 288.415 2 ↓

Analogs

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Popular Name: [4-[(3S)-3-hydroxy-1-piperidyl]-1-piperidyl]-(4-isopropoxyphenyl)methanone [4-[(3S)-3-hydroxy-1-piperidyl]-…

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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) 1.88 6.79 -43.95 2 5 1 54 347.479 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(3R)-3-hydroxy-1-piperidyl]-1-piperidyl]-(4-isopropoxyphenyl)methanone [4-[(3R)-3-hydroxy-1-piperidyl]-…

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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) 1.88 6.79 -43.4 2 5 1 54 347.479 4 ↓

Parameters Provided:

ring.id = 75276
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 = 75276 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75276&filter.purchasability=annotated

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