UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(2-bromophenyl)-6-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-one 5-(2-bromophenyl)-6-methyl-1-phe…

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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) 3.21 1.73 -14.05 0 5 0 52 381.233 2 ↓

Analogs

4168672
4168672
4168700
4168700
5868896
5868896
6530011
6530011
6530463
6530463

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Popular Name: 3-[(4-oxo-1,5-diphenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid 3-[(4-oxo-1,5-diphenyl-4,5-dihyd…

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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) 2.58 12.85 -49.11 0 7 -1 93 391.432 6 ↓

Analogs

4168672
4168672
4168700
4168700
4928359
4928359
5868887
5868887
6528518
6528518

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Popular Name: 3-{[5-(4-methylphenyl)-4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanoic acid 3-{[5-(4-methylphenyl)-4-oxo-1-p…

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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) 3.03 13.53 -48.78 0 7 -1 93 405.459 6 ↓

Analogs

4168274
4168274
4168661
4168661

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Popular Name: {[5-(4-bromophenyl)-4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetic acid {[5-(4-bromophenyl)-4-oxo-1-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) 3.12 12.68 -43.1 0 7 -1 93 456.301 5 ↓

Analogs

4168274
4168274
4168661
4168661

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Popular Name: {[5-(4-fluorophenyl)-4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetic acid {[5-(4-fluorophenyl)-4-oxo-1-phe…

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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) 2.48 1.92 -45.09 0 7 -1 92 395.395 5 ↓

Parameters Provided:

ring.id = 1172
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 = 1172 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1172&filter.purchasability=annotated

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