Ligand profile

ZINC14510370

Virtual-screening candidate from ZINC.

Bound to: VK055_4699 — dihydrodipicolinate synthase

Via homolog UniProt Q9I4W3 Formula C₁₄H₂₈O₃
Tanimoto 0.56
Mol. weight 244.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14510370
UniProt (similar protein)
Q9I4W3
Tanimoto
0.556
Target protein
VK055_4699

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.37 Da
LogP (Crippen) 3.74
H-bond donors 2
H-bond acceptors 2
TPSA 57.53 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.93
Formula C₁₄H₂₈O₃

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 57.5
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.4
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCCCCCCCCO
InChI 
InChI=1S/C14H28O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-13H2,(H,16,17)
InChIKey 
JOSXCARTDOQGLV-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
3OH
Homolog
Q9I4W3

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_4699.

PDB 7

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

Ligand PDB entry

ChEMBL 1

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)