UCSF

ZINC02012412

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 26 No

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) 4.76 -2.8 -55.75 3 6 -1 110 359.398 9

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0310126B1; US5025036; US5191108 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 90 0.38 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 500 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 90 0.38 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 90 0.38 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 500 0.34 Functional ≤ 10μM

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