UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3-chloro-2,2-dimethyl-propanoyl)-(2-morpholinoethyl)BLAHone (3-chloro-2,2-dimethyl-propanoyl…

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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) 1.79 6.96 -16.25 0 7 0 68 438.981 5 ↓
Mid Mid (pH 6-8) 1.79 9.24 -54.21 1 7 1 69 439.989 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 0.49 7.56 -18.27 0 9 0 94 448.545 8 ↓
Mid Mid (pH 6-8) 0.49 9.83 -55.76 1 9 1 95 449.553 8 ↓

Analogs

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Popular Name: N,N-dimethyl-(2-morpholinoethyl)-oxo-BLAHcarboxamide N,N-dimethyl-(2-morpholinoethyl)…

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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) 0.21 5.35 -18.72 0 8 0 71 391.497 3 ↓
Mid Mid (pH 6-8) 0.21 7.63 -58.15 1 8 1 72 392.505 3 ↓

Analogs

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Popular Name: N-butyl-(2-morpholinoethyl)-oxo-BLAHcarboxamide N-butyl-(2-morpholinoethyl)-oxo-…

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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) 2.34 6.33 -18.97 1 8 0 80 419.551 6 ↓

Analogs

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Popular Name: N-tert-butyl-(2-morpholinoethyl)-oxo-BLAHcarboxamide N-tert-butyl-(2-morpholinoethyl)…

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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) 2.09 6 -18.5 1 8 0 80 419.551 4 ↓

Parameters Provided:

ring.id = 17578
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 = 17578 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17578&filter.purchasability=annotated

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