UCSF

ZINC66073921

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 23 No

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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Download: MOL2 SDF SMILES Flexibase

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 ↓

Activity (Go SEA)

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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.