Ligand profile

ZINC83811844

Virtual-screening candidate from ZINC.

Bound to: VK055_2292 — bacterial regulatory, luxR family protein

Via homolog UniProt D3W065 Formula C₁₀H₁₅NO₅
Tanimoto 0.74
Mol. weight 229.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC83811844
UniProt (similar protein)
D3W065
Tanimoto
0.737
Target protein
VK055_2292

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.23 Da
LogP (Crippen) 0.06
H-bond donors 2
H-bond acceptors 4
TPSA 92.70 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.70
Formula C₁₀H₁₅NO₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 92.7
  • −1 ≤ LogP ≤ 5 0.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.2
  • LogP ≤ 5 0.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCC(=O)N[C@H]1CCOC1=O
InChI 
InChI=1S/C10H15NO5/c12-8(3-1-2-4-9(13)14)11-7-5-6-16-10(7)15/h7H,1-6H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKey 
MNOCJTXZUHOGJL-ZETCQYMHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
HL0
Homolog
D3W065

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2292.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)