UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35446684
35446684
35446739
35446739

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Popular Name: methyl methyl

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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) 4.43 11.29 -14.27 2 7 0 76 434.471 3 ↓

Analogs

35446744
35446744
35446804
35446804
35446834
35446834
35446840
35446840
35446846
35446846

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Popular Name: 7-methoxy-N-(2-methoxyphenyl)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxamide 7-methoxy-N-(2-methoxyphenyl)spi…

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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) 4.17 9.2 -12.3 2 7 0 68 418.497 3 ↓

Analogs

35446635
35446635
35446834
35446834
35446837
35446837
35446840
35446840
35446843
35446843

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Popular Name: N-(2-chlorophenyl)-7-methoxy-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxamide N-(2-chlorophenyl)-7-methoxy-spi…

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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) 4.79 10.39 -10.48 2 6 0 59 422.916 2 ↓

Analogs

35446635
35446635
35446726
35446726
35446770
35446770
35446795
35446795

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Popular Name: N-(2,3-dimethylphenyl)-7-methoxy-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxamide N-(2,3-dimethylphenyl)-7-methoxy…

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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) 4.96 11.22 -13.26 2 6 0 59 416.525 2 ↓

Analogs

35446656
35446656
35446761
35446761
35446851
35446851
35446891
35446891

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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) 4.84 11.72 -12.1 2 8 0 85 460.534 5 ↓

Analogs

35446726
35446726
35446834
35446834
35446837
35446837
35446840
35446840
35446843
35446843

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Popular Name: N-(3-fluoro-4-methyl-phenyl)-7-methoxy-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbox N-(3-fluoro-4-methyl-phenyl)-7-m…

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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) 4.70 10.56 -15.87 2 6 0 59 420.488 2 ↓

Parameters Provided:

ring.id = 392457
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 = 392457 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=392457&filter.purchasability=annotated

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