UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: dihydroxy-(hydroxymethyl)-methoxy-BLAHone dihydroxy-(hydroxymethyl)-methox…

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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) 1.64 -0.89 -14.83 3 6 0 96 276.244 2 ↓

Analogs

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Popular Name: (dihydroxy-methoxy-oxo-BLAHyl)methyl (dihydroxy-methoxy-oxo-BLAHyl)me…

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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 2.36 -22.15 2 7 0 102 304.254 4 ↓

Analogs

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Popular Name: hydroxy-(hydroxymethyl)-dimethoxy-BLAHone hydroxy-(hydroxymethyl)-dimethox…

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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) 1.70 1.17 -16.72 2 6 0 85 290.271 3 ↓

Analogs

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Popular Name: hydroxy-dimethoxy-methyl-BLAHone hydroxy-dimethoxy-methyl-BLAHone

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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) 2.82 4.33 -15.54 1 5 0 65 274.272 2 ↓

Analogs

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Popular Name: bromo-bis(4-hydroxyphenyl)BLAHone bromo-bis(4-hydroxyphenyl)BLAHone

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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) 5.76 8.34 -10.95 2 4 0 67 447.284 2 ↓

Analogs

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Popular Name: chloro-bis(3-chloro-4-hydroxy-phenyl)BLAHone chloro-bis(3-chloro-4-hydroxy-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 700 0.28 Binding ≤ 10μM
TYSY-1-O Thymidylate Synthase (cluster #1 Of 1), Other Other 9600 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 700 0.28 Binding ≤ 1μM
TYSY_CRYNB P0CS13 Thymidylate Synthase, Crynb 9600 0.23 Binding ≤ 10μM
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 700 0.28 Binding ≤ 10μM

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) 7.36 9.35 -11.02 2 4 0 67 471.723 2 ↓

Parameters Provided:

ring.id = 136714
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 = 136714 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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