Ligand profile

CHEMBL4169325

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4063 — hypothetical protein

Via homolog UniProt Q9BPX1 Formula C₁₈H₁₄F₂N₂O₂
pchembl 7.38 ~41.7 nM
Mol. weight 328.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4169325
UniProt (similar protein)
Q9BPX1
pchembl
7.380 (~41.7 nM)
Target protein
VK055_4063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.32 Da
LogP (Crippen) 4.21
H-bond donors 2
H-bond acceptors 4
TPSA 56.59 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.06
Formula C₁₈H₁₄F₂N₂O₂

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 56.6
  • −1 ≤ LogP ≤ 5 4.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.3
  • LogP ≤ 5 4.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 56.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1
InChI 
InChI=1S/C18H14F2N2O2/c1-22(11-8-9-13(19)16(24)10-11)17-7-3-5-14(21-17)12-4-2-6-15(23)18(12)20/h2-10,23-24H,1H3
InChIKey 
TZILIAOKSRIZHK-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF13561

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_4063.

PDB 9

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

Ligand PDB entry

ChEMBL 48

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)