Ligand profile

F45

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4063 — hypothetical protein

Via homolog UniProt Q9BPX1 Formula C₁₈H₁₂FNO₄
pchembl 8.15 ~7.1 nM
Mol. weight 325.30 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
F45
UniProt (similar protein)
Q9BPX1
pchembl
8.150 (~7.1 nM)
Target protein
VK055_4063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.30 Da
LogP (Crippen) 3.24
H-bond donors 3
H-bond acceptors 5
TPSA 90.65 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.00
Formula C₁₈H₁₂FNO₄

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 90.7
  • −1 ≤ LogP ≤ 5 3.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.3
  • LogP ≤ 5 3.24
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 90.7
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O
InChI 
InChI=1S/C18H12FNO4/c19-12-6-4-11(9-16(12)22)18(24)14-3-1-2-13(20-14)10-5-7-15(21)17(23)8-10/h1-9,21-23H
InChIKey 
USZFAGSFWNNZLX-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)