Ligand profile

ZINC95704995

Virtual-screening candidate from ZINC.

Bound to: VK055_2292 — bacterial regulatory, luxR family protein

Via homolog UniProt D3W065 Formula C₂₀H₃₃NO₄
Tanimoto 0.71
Mol. weight 351.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95704995
UniProt (similar protein)
D3W065
Tanimoto
0.711
Target protein
VK055_2292

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 351.49 Da
LogP (Crippen) 3.85
H-bond donors 1
H-bond acceptors 4
TPSA 72.47 Ų
Rotatable bonds 14
Aromatic rings 0 / 1
Heavy atoms 25
Fraction sp³ C 0.75
Formula C₂₀H₃₃NO₄

Drug-likeness

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

Permeability proxy High

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 72.5
  • −1 ≤ LogP ≤ 5 3.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 351.5
  • LogP ≤ 5 3.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 72.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI 
InChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,18H,2-4,7-16H2,1H3,(H,21,23)/b6-5-/t18-/m0/s1
InChIKey 
UKVJHGAETBFGBY-XFHJGTJQSA-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)