UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44518089
44518089
44518090
44518090
44518131
44518131
44518132
44518132
44518518
44518518

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Popular Name: (2S)-1-[(3S,5R)-3,5-dimethyl-1-piperidyl]-3-(4-methyl-1-piperidyl)propan-2-ol (2S)-1-[(3S,5R)-3,5-dimethyl-1-p…

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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) 2.50 8.02 -101.3 3 3 2 29 270.461 4 ↓
Mid Mid (pH 6-8) 2.50 5.72 -34.4 2 3 1 28 269.453 4 ↓
Mid Mid (pH 6-8) 2.50 5.8 -33.94 2 3 1 28 269.453 4 ↓

Analogs

42470358
42470358
42470361
42470361
42470369
42470369
42470372
42470372
42470375
42470375

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Popular Name: (3S)-1-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]piperidin-3-ol (3S)-1-[(2R)-2-hydroxy-3-(4-meth…

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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) 0.63 1.15 -36.48 3 4 1 48 257.398 4 ↓
Mid Mid (pH 6-8) 0.63 1.11 -34.96 3 4 1 48 257.398 4 ↓
Mid Mid (pH 6-8) 0.63 3.42 -101.29 4 4 2 49 258.406 4 ↓

Analogs

1561532
1561532
19736959
19736959
19736960
19736960

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Popular Name: 4-methyl-1-[3-(1-piperidyl)propyl]piperidine 4-methyl-1-[3-(1-piperidyl)propy…

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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) 2.70 9.9 -98.64 2 2 2 9 226.408 4 ↓
Hi High (pH 8-9.5) 2.70 7.65 -32.04 1 2 1 8 225.4 4 ↓
Mid Mid (pH 6-8) 2.70 7.67 -32.86 1 2 1 8 225.4 4 ↓

Parameters Provided:

ring.id = 320470
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 = 320470 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=320470&filter.purchasability=annotated

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