UCSF

ZINC04102231

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 17 No

Popular Name: N-(3-Oxooctanoyl)homoserine lactone N-(3-Oxooctanoyl)homoserine lactone

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CAS Numbers: 106983-27-1 , 147795-39-9

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) 0.14 0.88 -25.16 1 5 0 72 241.287 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.28e+00 g/l DrugBank-experimental

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 150 0.56 Functional ≤ 10μM
Q9RMS5-1-B PhzR (cluster #1 Of 1), Bacterial Bacteria 11 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9RMS5_PSEAI Q9RMS5 PhzR, Pseai 11 0.66 Functional ≤ 10μM
LASR_PSEAE P25084 Transcriptional Activator Protein LasR, Pseae 110 0.57 Functional ≤ 10μM

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