UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43967554
43967554
43427188
43427188

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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) 5.18 12.29 -9.27 0 7 0 72 460.567 7 ↓

Analogs

43947362
43947362
43439539
43439539

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Popular Name: 4-[(1S)-1-(trimethylBLAHyl)oxyethyl]benzoic 4-[(1S)-1-(trimethylBLAHyl)oxyet…

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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) 5.27 10.64 -57.29 0 7 -1 86 431.505 4 ↓

Analogs

43705776
43705776
43705778
43705778

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Popular Name: (4S)-4-(4-chlorophenyl)-4-(trimethylBLAHyl)oxy-butanoic (4S)-4-(4-chlorophenyl)-4-(trime…

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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) 5.44 12.01 -50.47 0 7 -1 86 479.977 6 ↓
Lo Low (pH 4.5-6) 5.44 10.04 -9.11 1 7 0 83 480.985 6 ↓

Analogs

43663887
43663887
43663888
43663888

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Popular Name: methyl methyl

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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) 5.13 10.74 -9.9 0 8 0 82 490.593 8 ↓

Parameters Provided:

ring.id = 39012
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 = 39012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=39012&filter.purchasability=annotated

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