UCSF
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Analogs

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Popular Name: N-cycloheptyl-methyl-oxo-[3-(4-propylpiperazin-1-yl)propyl]BLAHcarboxamide N-cycloheptyl-methyl-oxo-[3-(4-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) 3.91 10.67 -42.27 2 8 1 75 498.692 8 ↓
Hi High (pH 8-9.5) 3.91 8.37 -10.93 1 8 0 74 497.684 8 ↓
Mid Mid (pH 6-8) 3.91 10.68 -44.55 2 8 1 75 498.692 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cycloheptyl-methyl-oxo-[3-(4-propylpiperazin-1-yl)propyl]BLAHcarboxamide N-cycloheptyl-methyl-oxo-[3-(4-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.91 11.34 -47.13 2 8 1 75 498.692 8 ↓
Hi High (pH 8-9.5) 3.91 8.96 -12.28 1 8 0 74 497.684 8 ↓
Mid Mid (pH 6-8) 3.91 11.18 -51.19 2 8 1 75 498.692 8 ↓

Parameters Provided:

ring.id = 83484
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 = 83484 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=83484&filter.purchasability=annotated

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