UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44513976
44513976

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Popular Name: N-[2-(4-amino-1-piperidyl)acetyl]-2-chloro-benzamide N-[2-(4-amino-1-piperidyl)acetyl…

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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) 0.88 3.11 -56.85 4 5 1 77 296.778 3 ↓
Hi High (pH 8-9.5) 0.88 2.79 -19.81 3 5 0 75 295.77 3 ↓
Lo Low (pH 4.5-6) 0.88 5.28 -122.12 5 5 2 78 297.786 3 ↓

Analogs

1713443
1713443

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Popular Name: N-[2-(4-amino-1-piperidyl)acetyl]benzamide N-[2-(4-amino-1-piperidyl)acetyl…

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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) 0.25 2.72 -55.42 4 5 1 77 262.333 3 ↓
Hi High (pH 8-9.5) 0.25 2.4 -18.83 3 5 0 75 261.325 3 ↓
Lo Low (pH 4.5-6) 0.25 4.89 -120.38 5 5 2 78 263.341 3 ↓

Analogs

39484434
39484434
44513931
44513931
25227277
25227277
35478923
35478923
35478925
35478925

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Popular Name: N-[2-(4-amino-1-piperidyl)acetyl]-2-bromo-benzamide N-[2-(4-amino-1-piperidyl)acetyl…

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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) 1.01 3.21 -56.3 4 5 1 77 341.229 3 ↓
Hi High (pH 8-9.5) 1.01 2.89 -19.2 3 5 0 75 340.221 3 ↓
Lo Low (pH 4.5-6) 1.01 5.38 -121.63 5 5 2 78 342.237 3 ↓

Analogs

44513869
44513869
25047282
25047282

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Popular Name: N-[2-(4-amino-1-piperidyl)acetyl]-4-chloro-benzamide N-[2-(4-amino-1-piperidyl)acetyl…

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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) 0.93 3.24 -55.05 4 5 1 77 296.778 3 ↓
Hi High (pH 8-9.5) 0.93 2.91 -17.74 3 5 0 75 295.77 3 ↓
Lo Low (pH 4.5-6) 0.93 5.4 -122.28 5 5 2 78 297.786 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(2-aminoethyl)-1-piperidyl]acetyl]benzamide N-[2-[4-(2-aminoethyl)-1-piperid…

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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) 1.01 6.27 -110.38 5 5 2 78 291.395 5 ↓
Hi High (pH 8-9.5) 1.01 4.11 -58.3 4 5 1 77 290.387 5 ↓

Parameters Provided:

ring.id = 110019
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 = 110019 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=110019&filter.purchasability=annotated

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