UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43103191
43103191

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Popular Name: 2-[2-[[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol 2-[2-[[3-(4-chlorophenyl)-1,4,6,…

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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) 3.46 8.03 -42.43 3 5 1 63 384.887 6 ↓

Analogs

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Popular Name: 5-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 5-[[4-methoxy-3-(methoxymethyl)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) 3.34 9.41 -46.27 2 5 1 52 364.469 6 ↓

Analogs

42496528
42496528

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Popular Name: 3-(2-fluorophenyl)-5-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]py 3-(2-fluorophenyl)-5-[[4-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) 3.46 0.2 -48.15 2 5 1 52 382.459 6 ↓

Analogs

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Popular Name: 2-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]benzoic 2-[[3-(3,4-difluorophenyl)-1,4,6…

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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) 3.18 10.98 -45.1 2 5 0 73 369.371 4 ↓
Hi High (pH 8-9.5) 3.18 9.22 -49.47 1 5 -1 72 368.363 4 ↓

Parameters Provided:

ring.id = 51750
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 = 51750 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=51750&filter.purchasability=annotated

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