UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(4-fluoro-N-isopropyl-anilino)-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)acetamide 2-(4-fluoro-N-isopropyl-anilino)…

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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) 2.24 6.66 -10.46 1 5 0 53 321.396 6 ↓

Analogs

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Popular Name: 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)acetamide 2-[2-chloro-5-(hydroxymethyl)ani…

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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) 1.10 1.36 -12.04 3 6 0 82 325.796 6 ↓

Analogs

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Popular Name: N,N,4-trimethyl-3-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]ethyl]amino]benzamide N,N,4-trimethyl-3-[[2-oxo-2-[(2-…

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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) 0.50 4.09 -15.02 2 7 0 82 346.431 6 ↓

Analogs

42244401
42244401
42363990
42363990
44989555
44989555
49423425
49423425
58191575
58191575

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Popular Name: 2-anilino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)acetamide 2-anilino-N-methyl-N-(2-oxo-2-py…

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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) 0.90 5.77 -14.59 1 5 0 53 275.352 5 ↓

Analogs

36752161
36752161

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Popular Name: 2-(2-fluoroanilino)-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)acetamide 2-(2-fluoroanilino)-N-(2-oxo-2-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) 1.27 3.54 -11.21 2 5 0 61 279.315 5 ↓

Analogs

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Popular Name: 2-[3,5-bis(trifluoromethyl)anilino]-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)acetamide 2-[3,5-bis(trifluoromethyl)anili…

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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) 2.88 5.49 -9.58 2 5 0 61 397.319 7 ↓

Parameters Provided:

ring.id = 180250
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 = 180250 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=180250&filter.purchasability=annotated

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