Ligand profile

ZINC1699697

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q8VHL0 Formula C₁₅H₁₀FNO₂
Tanimoto 0.75
Mol. weight 255.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1699697
UniProt (similar protein)
Q8VHL0
Tanimoto
0.750
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 255.25 Da
LogP (Crippen) 3.00
H-bond donors 1
H-bond acceptors 2
TPSA 46.17 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.07
Formula C₁₅H₁₀FNO₂

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 46.2
  • −1 ≤ LogP ≤ 5 3.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 255.2
  • LogP ≤ 5 3.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1ccc2c(c1)-c1ccc(F)cc1C2=O
InChI 
InChI=1S/C15H10FNO2/c1-8(18)17-10-3-5-12-13(7-10)11-4-2-9(16)6-14(11)15(12)19/h2-7H,1H3,(H,17,18)
InChIKey 
MGISUIJFYUERSK-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)