Ligand profile

ZINC43284768

Virtual-screening candidate from ZINC.

Bound to: VK055_4925 — apurinic endonuclease family protein

Via homolog UniProt P0A6C1 Formula C₁₈H₂₉NO₃
Tanimoto 1.00
Mol. weight 307.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43284768
UniProt (similar protein)
P0A6C1
Tanimoto
1.000
Target protein
VK055_4925

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.43 Da
LogP (Crippen) 4.16
H-bond donors 2
H-bond acceptors 3
TPSA 58.56 Ų
Rotatable bonds 11
Aromatic rings 1 / 1
Heavy atoms 22
Fraction sp³ C 0.61
Formula C₁₈H₂₉NO₃

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 58.6
  • −1 ≤ LogP ≤ 5 4.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.4
  • LogP ≤ 5 4.16
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChI 
InChI=1S/C18H29NO3/c1-3-4-5-6-7-8-9-10-18(21)19-14-15-11-12-16(20)17(13-15)22-2/h11-13,20H,3-10,14H2,1-2H3,(H,19,21)
InChIKey 
QLHTWDQJPOTDMV-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL75124
Homolog
P0A6C1

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_4925.

PDB 1

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

Ligand PDB entry

ChEMBL 64

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)