UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[cyclobutylmethyl(methyl)amino]acetyl]piperidine-4-carboxylic 1-[2-[cyclobutylmethyl(methyl)am…

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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) 0.76 8.31 -67.83 1 5 0 65 268.357 5 ↓
Hi High (pH 8-9.5) 0.76 6.06 -48.68 0 5 -1 64 267.349 5 ↓

Analogs

37784578
37784578
37784579
37784579
37784580
37784580
37784581
37784581

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Popular Name: (2S)-2-(cyclobutylmethylamino)-1-(1-piperidyl)propan-1-one (2S)-2-(cyclobutylmethylamino)-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) 1.73 6.3 -38.4 2 3 1 37 225.356 4 ↓

Analogs

37784578
37784578
37784579
37784579
37784580
37784580
37784581
37784581

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Popular Name: (2R)-2-(cyclobutylmethylamino)-1-(1-piperidyl)propan-1-one (2R)-2-(cyclobutylmethylamino)-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) 1.73 6.33 -38.35 2 3 1 37 225.356 4 ↓

Analogs

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Popular Name: 2-(cyclobutylmethylamino)-1-(1-piperidyl)ethanone 2-(cyclobutylmethylamino)-1-(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) 1.05 6.01 -41.88 2 3 1 37 211.329 4 ↓
Hi High (pH 8-9.5) 1.05 4.66 -6.95 1 3 0 32 210.321 4 ↓

Parameters Provided:

ring.id = 219286
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 = 219286 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=219286&filter.purchasability=annotated

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