UCSF

ZINC08436851

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2006 21 No

Popular Name: N-3-oxo-dodecanoyl-L-Homoserine lactone N-3-oxo-dodecanoyl-L-Homoserine …

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CAS Numbers: 152833-54-0 , 168982-69-2 , [168982-69-2]

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) 2.16 1.37 -25.1 1 5 0 72 297.395 11 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.75e-02 g/l DrugBank-experimental
UniProt Database Links LASI_PSEAE; PVDQ_PSEAE; QUIP_PSEAE ChEBI
UniProt Database Links PVDQ_PSEAE; QUIP_PSEAE ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LASR-1-B Transcriptional Activator Protein LasR (cluster #1 Of 1), Bacterial Bacteria 7 0.54 Functional ≤ 10μM
Q9RMS5-1-B PhzR (cluster #1 Of 1), Bacterial Bacteria 22 0.51 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 4000 0.36 Functional ≤ 10μM
Z50607-7-O Human Immunodeficiency Virus 1 (cluster #7 Of 10), Other Other 10000 0.33 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 5000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 10000 0.33 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 4000 0.36 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 5000 0.35 Functional ≤ 10μM
Q9RMS5_PSEAI Q9RMS5 PhzR, Pseai 22 0.51 Functional ≤ 10μM
LASR_PSEAE P25084 Transcriptional Activator Protein LasR, Pseae 7 0.54 Functional ≤ 10μM

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