UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-[3-[(3-chlorophenyl)methyl]-7-hydroxy-triazolo[5,4-d]pyrimidin-5-yl]-1-piperidyl]-2-(3-thienyl) 1-[4-[3-[(3-chlorophenyl)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) 2.67 9.93 -24.86 1 8 0 97 468.97 5 ↓
Hi High (pH 8-9.5) 3.12 7.71 -54.46 0 8 -1 100 467.962 5 ↓

Analogs

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Popular Name: 1-[4-[7-hydroxy-3-(p-tolylmethyl)triazolo[5,4-d]pyrimidin-5-yl]-1-piperidyl]-2-(3-thienyl)ethanone 1-[4-[7-hydroxy-3-(p-tolylmethyl…

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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) 2.46 10.1 -23.68 1 8 0 97 448.552 5 ↓
Hi High (pH 8-9.5) 2.92 7.87 -54.86 0 8 -1 100 447.544 5 ↓

Analogs

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Popular Name: 1-[4-[3-[(2,5-dimethylphenyl)methyl]-7-hydroxy-triazolo[5,4-d]pyrimidin-5-yl]-1-piperidyl]-2-(3-thie 1-[4-[3-[(2,5-dimethylphenyl)met…

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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) 2.84 11.02 -23.98 1 8 0 97 462.579 5 ↓
Hi High (pH 8-9.5) 3.29 8.86 -54.99 0 8 -1 100 461.571 5 ↓

Analogs

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Popular Name: 1-[4-[3-[(2-chloro-6-fluoro-phenyl)methyl]-7-hydroxy-triazolo[5,4-d]pyrimidin-5-yl]-1-piperidyl]-2-( 1-[4-[3-[(2-chloro-6-fluoro-phen…

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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) 2.76 9.92 -23.13 1 8 0 97 486.96 5 ↓
Hi High (pH 8-9.5) 3.21 7.67 -56.06 0 8 -1 100 485.952 5 ↓

Analogs

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Popular Name: 1-[4-[3-[(3-fluorophenyl)methyl]-7-hydroxy-triazolo[5,4-d]pyrimidin-5-yl]-1-piperidyl]-2-(3-thienyl) 1-[4-[3-[(3-fluorophenyl)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) 2.15 9.49 -25.69 1 8 0 97 452.515 5 ↓
Hi High (pH 8-9.5) 2.61 7.27 -55 0 8 -1 100 451.507 5 ↓

Parameters Provided:

ring.id = 75971
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 = 75971 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75971&filter.purchasability=annotated

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