UCSF

ZINC04102234

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 15 Yes

Popular Name: N-Heptanoylhomoserine lactone N-Heptanoylhomoserine lactone

Find On: PubMed — Wikipedia — Google

CAS Number: 177158-20-2

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) 1.21 0.08 -16.29 1 4 0 55 213.277 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRAR-1-B Transcriptional Activator Protein TraR (cluster #1 Of 1), Bacterial Bacteria 130 0.64 Binding ≤ 10μM
LUXR-1-B Transcriptional Activator Protein LuxR (cluster #1 Of 2), Bacterial Bacteria 1360 0.55 Functional ≤ 10μM
TRAR-1-B Transcriptional Activator Protein TraR (cluster #1 Of 1), Bacterial Bacteria 690 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRAR_RHIRD P33905 Transcriptional Activator Protein TraR, Rhird 130 0.64 Binding ≤ 1μM
TRAR_RHIRD P33905 Transcriptional Activator Protein TraR, Rhird 130 0.64 Binding ≤ 10μM
LUXR_VIBFI P12746 Transcriptional Activator Protein LuxR, Vibfi 1360 0.55 Functional ≤ 10μM
TRAR_RHIRD P33905 Transcriptional Activator Protein TraR, Rhird 690 0.58 Functional ≤ 10μM

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