UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20899384
20899384

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Popular Name: cyclohexyl-(methoxymethyl)-methyl-(2-nitrophenyl)BLAHone cyclohexyl-(methoxymethyl)-methy…

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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) 5.04 10.47 -11.96 1 8 0 100 466.563 5 ↓
Mid Mid (pH 6-8) 5.04 10.87 -35.23 2 8 1 102 467.571 5 ↓

Analogs

20899382
20899382

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Popular Name: cyclohexyl-(methoxymethyl)-methyl-(2-nitrophenyl)BLAHone cyclohexyl-(methoxymethyl)-methy…

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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) 5.04 9.96 -21.34 1 8 0 100 466.563 5 ↓
Mid Mid (pH 6-8) 5.04 10.35 -42.92 2 8 1 102 467.571 5 ↓

Analogs

20899388
20899388

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Popular Name: cyclohexyl-dimethyl-(2-nitrophenyl)BLAHone cyclohexyl-dimethyl-(2-nitrophen…

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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) 5.53 11.23 -44.97 2 7 1 92 437.545 3 ↓
Mid Mid (pH 6-8) 5.53 10.83 -23.43 1 7 0 91 436.537 3 ↓

Analogs

20899386
20899386

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Popular Name: cyclohexyl-dimethyl-(2-nitrophenyl)BLAHone cyclohexyl-dimethyl-(2-nitrophen…

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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) 5.53 11.69 -36.69 2 7 1 92 437.545 3 ↓
Mid Mid (pH 6-8) 5.53 11.29 -13.53 1 7 0 91 436.537 3 ↓

Parameters Provided:

ring.id = 81866
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 = 81866 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=81866&filter.purchasability=annotated

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