UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36771573
36771573

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Popular Name: 1-amino-N-isopropyl-N-(3-pyridylmethyl)cyclopentanecarboxamide 1-amino-N-isopropyl-N-(3-pyridyl…

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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) 1.38 4.91 -42.37 3 4 1 61 262.377 4 ↓
Hi High (pH 8-9.5) 1.38 4.67 -7.17 2 4 0 59 261.369 4 ↓
Lo Low (pH 4.5-6) 1.38 5.38 -119.2 4 4 2 62 263.385 4 ↓

Analogs

48077004
48077004
36771573
36771573
35774886
35774886
36253648
36253648
36253653
36253653

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Popular Name: 1-amino-N-(2-dimethylaminoethyl)-N-(3-pyridylmethyl)cyclopentanecarboxamide 1-amino-N-(2-dimethylaminoethyl)…

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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) 0.74 5.86 -135.29 4 5 2 65 292.427 6 ↓
Mid Mid (pH 6-8) 0.74 5.7 -56.01 3 5 1 64 291.419 6 ↓
Lo Low (pH 4.5-6) 0.74 6.32 -190.87 5 5 3 67 293.435 6 ↓

Analogs

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Popular Name: 1-cyano-N-[(6-methoxy-3-pyridyl)methyl]cyclopentanecarboxamide 1-cyano-N-[(6-methoxy-3-pyridyl)…

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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) 1.58 2.97 -9.39 1 5 0 75 259.309 4 ↓

Parameters Provided:

ring.id = 314758
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 = 314758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=314758&filter.purchasability=annotated

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