UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxy-hepta-1,4,6-trien-3-one (1E,4Z,6E)-1,7-bis(4-fluoropheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 4600 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LGUL_HUMAN Q04760 Glyoxalase I, Human 4600 0.32 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) 3.95 12.95 -16.4 0 2 0 34 312.315 6 ↓
Hi High (pH 8-9.5) 4.70 11.32 -51.55 0 2 -1 40 311.307 5 ↓

Analogs

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Popular Name: (1E,4Z,6E)-1-(3,4-dimethoxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one (1E,4Z,6E)-1-(3,4-dimethoxypheny…

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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) 2.79 9.2 -20.94 1 5 0 73 352.386 8 ↓
Hi High (pH 8-9.5) 3.54 8.14 -55.67 1 5 -1 79 351.378 7 ↓

Analogs

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Popular Name: (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one (1E,4Z,6E)-1,7-bis(4-bromo-3-met…

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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) 5.21 12.78 -19.28 0 4 0 53 494.179 8 ↓
Hi High (pH 8-9.5) 5.96 11.16 -51.97 0 4 -1 59 493.171 7 ↓

Analogs

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Popular Name: (1E,4Z,6E)-1,7-bis(4-amino-3-methoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one (1E,4Z,6E)-1,7-bis(4-amino-3-met…

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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) 2.56 7.4 -19.07 4 6 0 105 366.417 8 ↓
Hi High (pH 8-9.5) 3.31 5.72 -61.45 4 6 -1 111 365.409 7 ↓

Analogs

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Popular Name: N-[4-[(1E,3Z,6E)-7-(4-acetamido-3-methoxy-phenyl)-3-hydroxy-5-oxo-hepta-1,3,6-trienyl]-2-methoxy-phe N-[4-[(1E,3Z,6E)-7-(4-acetamido-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103205-1-O A431 (cluster #1 Of 4), Other Other 7200 0.22 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 7100 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103205 Z103205 A431 7200 0.22 Functional ≤ 10μM
Z80559 Z80559 U251 7100 0.22 Functional ≤ 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) 2.03 9.43 -24.55 2 8 0 111 450.491 10 ↓
Hi High (pH 8-9.5) 2.78 7.77 -65.45 2 8 -1 117 449.483 9 ↓

Analogs

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Popular Name: (1E,4Z,6E)-5-hydroxy-1,7-bis[3-methoxy-4-(methylamino)phenyl]hepta-1,4,6-trien-3-one (1E,4Z,6E)-5-hydroxy-1,7-bis[3-m…

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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) 3.31 9.27 -18.99 2 6 0 77 394.471 10 ↓
Hi High (pH 8-9.5) 4.05 7.6 -61.43 2 6 -1 83 393.463 9 ↓

Analogs

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Popular Name: (1E,6E)-1-[4-(2-hydroxyethoxy)-3-methoxy-phenyl]-7-(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-d (1E,6E)-1-[4-(2-hydroxyethoxy)-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 2900 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50420 Z50420 Trypanosoma Brucei Brucei 1800 0.27 Functional ≤ 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) 1.98 7.04 -25.87 2 7 0 102 412.438 11 ↓
Hi High (pH 8-9.5) 2.72 5.98 -59.05 2 7 -1 108 411.43 10 ↓

Analogs

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Popular Name: (1E,6E)-1,7-bis[4-(2-hydroxyethoxy)-3-methoxy-phenyl]hepta-1,6-diene-3,5-dione (1E,6E)-1,7-bis[4-(2-hydroxyetho…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 2300 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50420 Z50420 Trypanosoma Brucei Brucei 1600 0.25 Functional ≤ 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) 1.65 6.94 -29.41 2 8 0 112 456.491 14 ↓
Hi High (pH 8-9.5) 2.40 5.26 -66.4 2 8 -1 118 455.483 13 ↓

Parameters Provided:

ring.id = 469034
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 = 469034 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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