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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4170139
4170139

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Popular Name: 2-(4-dimethylaminophenyl)-9-methyl-5,7,8-triazabicyclo[4.3.0]nona-8,10-dien-4-one 2-(4-dimethylaminophenyl)-9-meth…

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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) 1.57 5.16 -7.54 2 5 0 61 270.336 2 ↓
Ref Reference (pH 7) 1.75 4.29 -20.4 2 5 0 64 270.336 2 ↓
Hi High (pH 8-9.5) 1.75 4.11 -48.04 1 5 -1 63 269.328 2 ↓

Analogs

4170138
4170138

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-dimethylaminophenyl)-9-methyl-5,7,8-triazabicyclo[4.3.0]nona-8,10-dien-4-one 2-(4-dimethylaminophenyl)-9-meth…

Find On: PubMed — Wikipedia — Google

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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) 1.57 5.34 -10.35 2 5 0 61 270.336 2 ↓
Hi High (pH 8-9.5) 1.75 4.26 -53.12 1 5 -1 63 269.328 2 ↓
Lo Low (pH 4.5-6) 1.75 5.19 -36.15 3 5 0 65 271.344 2 ↓

Analogs

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Popular Name: (4S)-4-(3-chloro-5-fluoro-4-methoxy-phenyl)-3-isopropyl-1-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyrid (4S)-4-(3-chloro-5-fluoro-4-meth…

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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) 3.35 7.46 -12.59 1 5 0 56 351.809 3 ↓

Analogs

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Popular Name: (4S)-4-(4-fluoro-2-hydroxy-phenyl)-3-methyl-1-propyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4S)-4-(4-fluoro-2-hydroxy-pheny…

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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) 2.49 4.91 -8.84 2 5 0 67 303.337 3 ↓

Parameters Provided:

ring.id = 247000
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 = 247000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=247000&filter.purchasability=annotated

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