UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

60220445
60220445

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Popular Name: (4S)-4-[5-[4-(diaziridin-3-yl)phenoxy]pentoxy]-4-[2-(diisopropylcarbamoyl)phenoxy]butanoic (4S)-4-[5-[4-(diaziridin-3-yl)ph…

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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) 4.63 11.44 -68.89 2 9 -1 132 526.654 17 ↓
Mid Mid (pH 6-8) 4.63 12.2 -103.97 3 9 0 127 527.662 17 ↓

Analogs

60220442
60220442

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Popular Name: (4R)-4-[5-[4-(diaziridin-3-yl)phenoxy]pentoxy]-4-[2-(diisopropylcarbamoyl)phenoxy]butanoic (4R)-4-[5-[4-(diaziridin-3-yl)ph…

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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) 4.63 11.37 -69.44 2 9 -1 132 526.654 17 ↓
Mid Mid (pH 6-8) 4.63 12.15 -103.47 3 9 0 127 527.662 17 ↓

Analogs

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Popular Name: methylspiro[BLAH-BLAH,3'-diaziridine]diol methylspiro[BLAH-BLAH,3'-diaziri…

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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 -2.02 -51.29 5 6 1 98 316.381 0 ↓
Hi High (pH 8-9.5) 0.76 -4.27 -8.79 4 6 0 97 315.373 0 ↓
Mid Mid (pH 6-8) 0.76 -1.5 -87.9 6 6 2 93 317.389 0 ↓

Parameters Provided:

ring.id = 198495
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 = 198495 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=198495&filter.purchasability=annotated

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