UCSF

ZINC43617550

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2010 16 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) 1.71 5.77 -16.49 1 4 0 55 227.304 7

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.33e-01 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 1750 0.50 Functional ≤ 10μM
LUXR-1-B Transcriptional Activator Protein LuxR (cluster #1 Of 2), Bacterial Bacteria 770 0.53 Functional ≤ 10μM
TRAR-1-B Transcriptional Activator Protein TraR (cluster #1 Of 1), Bacterial Bacteria 770 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LASR_PSEAE P25084 Transcriptional Activator Protein LasR, Pseae 1750 0.50 Functional ≤ 10μM
LUXR_VIBFI P12746 Transcriptional Activator Protein LuxR, Vibfi 770 0.53 Functional ≤ 10μM
TRAR_RHIRD P33905 Transcriptional Activator Protein TraR, Rhird 770 0.53 Functional ≤ 10μM

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