Ligand profile

CHEMBL3903452

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4063 — hypothetical protein

Via homolog UniProt Q9BPX1 Formula C₁₉H₁₄FNO₂
Mol. weight 307.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3903452
UniProt (similar protein)
Q9BPX1
Target protein
VK055_4063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.32 Da
LogP (Crippen) 4.13
H-bond donors 0
H-bond acceptors 3
TPSA 39.19 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.05
Formula C₁₉H₁₄FNO₂

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 39.2
  • −1 ≤ LogP ≤ 5 4.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.3
  • LogP ≤ 5 4.13
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 39.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(C(=O)c2cccc(-c3ccccc3)n2)ccc1F
InChI 
InChI=1S/C19H14FNO2/c1-23-18-12-14(10-11-15(18)20)19(22)17-9-5-8-16(21-17)13-6-3-2-4-7-13/h2-12H,1H3
InChIKey 
QQMKOPCOVGJBHD-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
Activity
Active
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)