UCSF
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Analogs

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Popular Name: 2-[(4,6-dioxo-2-thioxo-1-[3-(trifluoromethyl)phenyl]tetrahydro-5(2H)-pyrimidinylidene)methyl]hydrazinecarboxamide 2-[(4,6-dioxo-2-thioxo-1-[3-(tri…

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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) 0.73 1.75 -47.33 4 8 -1 125 372.308 4 ↓
Lo Low (pH 4.5-6) 0.27 2.83 -18.4 5 8 0 122 373.316 4 ↓

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Popular Name: 1-[[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]amino]guanidine 1-[[(E)-[1-(2-methoxyphenyl)-4,6…

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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) -0.33 2.66 -56.02 5 9 -1 141 333.353 5 ↓
Lo Low (pH 4.5-6) -0.92 4.48 -50.56 7 9 1 142 335.369 4 ↓
Lo Low (pH 4.5-6) -0.79 4.46 -54.5 7 9 1 140 335.369 5 ↓

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Popular Name: (2S)-2-[(2E)-2-[1-(4-fluorophenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]ethyl]pentanedioi (2S)-2-[(2E)-2-[1-(4-fluoropheny…

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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) 0.68 6.87 -178.23 0 8 -3 138 391.356 7 ↓
Lo Low (pH 4.5-6) 0.22 6.83 -48.98 2 8 -1 132 393.372 7 ↓

Analogs

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Popular Name: (2R)-2-[(2E)-2-[1-(4-fluorophenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]ethyl]pentanedioi (2R)-2-[(2E)-2-[1-(4-fluoropheny…

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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) 0.68 6.87 -178.38 0 8 -3 138 391.356 7 ↓
Lo Low (pH 4.5-6) 0.22 6.83 -49.07 2 8 -1 132 393.372 7 ↓

Parameters Provided:

ring.id = 54811
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 = 54811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=54811&filter.purchasability=annotated

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