Ligand profile

ZINC102279436

Virtual-screening candidate from ZINC.

Bound to: VK055_3627 — 4-amino-4-deoxy-L-arabinose (L-Ara4N) transferase

Via homolog UniProt Q1LDT6 Formula C₂₀H₃₈O₅
Tanimoto 0.60
Mol. weight 358.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC102279436
UniProt (similar protein)
Q1LDT6
Tanimoto
0.600
Target protein
VK055_3627

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.52 Da
LogP (Crippen) 4.54
H-bond donors 1
H-bond acceptors 5
TPSA 72.83 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.90
Formula C₂₀H₃₈O₅

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 72.8
  • −1 ≤ LogP ≤ 5 4.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.5
  • LogP ≤ 5 4.54
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 72.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCOC(=O)C[C@H](O)C(=O)OCCCCCCCC
InChI 
InChI=1S/C20H38O5/c1-3-5-7-9-11-13-15-24-19(22)17-18(21)20(23)25-16-14-12-10-8-6-4-2/h18,21H,3-17H2,1-2H3/t18-/m0/s1
InChIKey 
CNHQWLUGXFIDAT-SFHVURJKSA-N

Provenance

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

Method
LigQ nearest_k
Query
MPG
Homolog
Q1LDT6

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_3627.

PDB 4

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)