UCSF

ZINC05676683

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2006 17 No

Popular Name: 1-(3,4-dichlorophenyl)-3-(2-furyl)-2-propen-1-one 1-(3,4-dichlorophenyl)-3-(2-fury…

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CAS Number: 209600-08-8

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) 4.17 2.38 -5.85 0 2 0 30 267.111 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 94 - 96 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-5-E Arachidonate 5-lipoxygenase (cluster #5 Of 6), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5400 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 4100 0.44 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 4800 0.44 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of 5-eicosatetraenoic acids
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)

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