UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4,5-dichloro-N-(1-cyanocyclobutyl)-N,1-dimethyl-pyrrole-2-carboxamide 4,5-dichloro-N-(1-cyanocyclobuty…

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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) 2.52 6.72 -13.51 0 4 0 49 286.162 2 ↓

Analogs

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Popular Name: 4-acetyl-N-(1-cyanocyclobutyl)-N,1-dimethyl-pyrrole-2-carboxamide 4-acetyl-N-(1-cyanocyclobutyl)-N…

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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) 0.94 6.38 -17.72 0 5 0 66 259.309 3 ↓

Analogs

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Popular Name: 4-chloro-N-(1-cyanocyclobutyl)-N,1-dimethyl-pyrrole-2-carboxamide 4-chloro-N-(1-cyanocyclobutyl)-N…

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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) 1.72 6.4 -13.83 0 4 0 49 251.717 2 ↓

Analogs

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Popular Name: N-(1-cyanocyclobutyl)-N,1,5-trimethyl-pyrrole-2-carboxamide N-(1-cyanocyclobutyl)-N,1,5-trim…

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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) 1.34 6.35 -15.48 0 4 0 49 231.299 2 ↓

Analogs

37843891
37843891
37843876
37843876
37843840
37843840
37843831
37843831

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Popular Name: 4-bromo-N-(1-cyanocyclobutyl)-N-methyl-1H-pyrrole-2-carboxamide 4-bromo-N-(1-cyanocyclobutyl)-N-…

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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) 1.78 5.42 -18.62 1 4 0 60 282.141 2 ↓

Analogs

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Popular Name: 4-chloro-N-(1-cyanocyclobutyl)-N-methyl-1H-pyrrole-2-carboxamide 4-chloro-N-(1-cyanocyclobutyl)-N…

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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) 1.65 5.35 -18.78 1 4 0 60 237.69 2 ↓

Analogs

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Popular Name: 4-acetyl-N-(1-cyanocyclobutyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide 4-acetyl-N-(1-cyanocyclobutyl)-N…

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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) 1.47 6.02 -19.54 1 5 0 77 273.336 3 ↓

Parameters Provided:

ring.id = 260251
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 = 260251 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=260251&filter.purchasability=annotated

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