UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[4-(4-ethylpiperazine-1-carbonyl)cyclohexyl]methylamino]-4-(4-methyl-1-piperidyl)cyclobut-3-ene-1 3-[[4-(4-ethylpiperazine-1-carbo…

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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) -0.76 6.42 -83.29 3 7 2 81 432.609 4 ↓
Hi High (pH 8-9.5) -0.76 5.08 -20.31 1 7 0 82 430.593 4 ↓
Mid Mid (pH 6-8) -0.76 4.21 -36.19 2 7 1 79 431.601 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.93 4.99 -41.23 2 9 1 106 461.583 5 ↓
Hi High (pH 8-9.5) -0.93 5.76 -23.96 1 9 0 109 460.575 5 ↓

Parameters Provided:

ring.id = 57509
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 = 57509 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=57509&filter.purchasability=annotated

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