Ligand profile

ZINC17723532

Virtual-screening candidate from ZINC.

Bound to: VK055_0734 — dihydrouridine synthase family protein

Via homolog UniProt B0JDW3 Formula C₁₄H₁₂N₂O₂
Tanimoto 0.50
Mol. weight 240.26 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17723532
UniProt (similar protein)
B0JDW3
Tanimoto
0.500
Target protein
VK055_0734

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.26 Da
LogP (Crippen) 2.55
H-bond donors 2
H-bond acceptors 4
TPSA 65.18 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₄H₁₂N₂O₂

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 65.2
  • −1 ≤ LogP ≤ 5 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 65.2
PAINS Alert

Matches PAINS filter: hzone_phenol_B(215). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccc(/C=N\N=C\c2ccc(O)cc2)cc1
InChI 
InChI=1S/C14H12N2O2/c17-13-5-1-11(2-6-13)9-15-16-10-12-3-7-14(18)8-4-12/h1-10,17-18H/b15-9-,16-10+
InChIKey 
UKWBKIBZVTUBQP-CKOAPEAFSA-N

Provenance

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

Method
LigQ nearest_k
Query
HBA
Homolog
B0JDW3

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_0734.

PDB 7

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)