Ligand profile

ZINC4713053

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q8VHL0 Formula C₁₈H₁₄N₂O₄
Tanimoto 0.92
Mol. weight 322.32 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4713053
UniProt (similar protein)
Q8VHL0
Tanimoto
0.920
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.32 Da
LogP (Crippen) 2.38
H-bond donors 2
H-bond acceptors 4
TPSA 92.34 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.11
Formula C₁₈H₁₄N₂O₄

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 92.3
  • −1 ≤ LogP ≤ 5 2.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 322.3
  • LogP ≤ 5 2.38
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 92.3
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(C)=O)cc1C2=O
InChI 
InChI=1S/C18H14N2O4/c1-9(21)19-11-3-5-13-15(7-11)17(23)14-6-4-12(20-10(2)22)8-16(14)18(13)24/h3-8H,1-2H3,(H,19,21)(H,20,22)
InChIKey 
SDSHBEGQFSNUNA-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
CHEMBL3740772
Homolog
Q8VHL0

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_4189.

PDB 1

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

Ligand PDB entry

ChEMBL 55

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)