UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propylamino]-3-fluoro-benzoyl]amino]pentanedioic (2S)-2-[[4-[3-(2,6-diamino-4-oxo…

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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) -1.96 4.81 -136.06 7 12 -2 219 448.411 11 ↓
Lo Low (pH 4.5-6) -1.96 2.79 -79.93 8 12 -1 216 449.419 11 ↓

Analogs

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Popular Name: (2S)-2-[[4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propylamino]-3-methoxy-benzoyl]amino]pentanedioic (2S)-2-[[4-[3-(2,6-diamino-4-oxo…

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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) -2.06 4.11 -137.25 7 13 -2 228 460.447 12 ↓
Lo Low (pH 4.5-6) -2.06 2.17 -79.99 8 13 -1 226 461.455 12 ↓

Analogs

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Popular Name: (2S)-2-[[2-chloro-4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioic (2S)-2-[[2-chloro-4-[3-(2,6-diam…

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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) -1.44 5.17 -138.03 7 12 -2 219 464.866 11 ↓
Lo Low (pH 4.5-6) -1.44 3.2 -82.97 8 12 -1 216 465.874 11 ↓

Parameters Provided:

ring.id = 590058
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 = 590058 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590058&filter.purchasability=annotated

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