Ligand profile

ZINC17000758

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q1LDT6 Formula C₁₆H₂₇NO₂
Tanimoto 0.57
Mol. weight 265.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17000758
UniProt (similar protein)
Q1LDT6
Tanimoto
0.571
Target protein
VK055_3627

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 265.40 Da
LogP (Crippen) 4.50
H-bond donors 1
H-bond acceptors 2
TPSA 52.32 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.56
Formula C₁₆H₂₇NO₂

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 52.3
  • −1 ≤ LogP ≤ 5 4.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 265.4
  • LogP ≤ 5 4.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 52.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(N)=O
InChI 
InChI=1S/C16H27NO2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-16(17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,17,18)/b14-9+,15-11+
InChIKey 
RGEVSODOJCOAMD-YFVJMOTDSA-N

Provenance

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

Method
LigQ nearest_k
Query
5TR
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)