Ligand profile

ZINC5291871

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O52327 Formula C₁₁H₁₅N₃O₇
Tanimoto 0.56
Mol. weight 301.26 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5291871
UniProt (similar protein)
O52327
Tanimoto
0.561
Target protein
VK055_3627

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.26 Da
LogP (Crippen) 0.45
H-bond donors 0
H-bond acceptors 8
TPSA 136.89 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 21
Fraction sp³ C 0.73
Formula C₁₁H₁₅N₃O₇

Drug-likeness

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

Permeability proxy Check

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 136.9
  • −1 ≤ LogP ≤ 5 0.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.3
  • LogP ≤ 5 0.45
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 136.9
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O
InChI 
InChI=1S/C11H15N3O7/c1-5(15)19-8-4-18-11(13-14-12)10(21-7(3)17)9(8)20-6(2)16/h8-11H,4H2,1-3H3/t8-,9+,10-,11-/m1/s1
InChIKey 
LMAJKBXVWKPVDF-LMLFDSFASA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL255766
Homolog
O52327

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)