Ligand profile

CHEMBL3968387

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4063 — hypothetical protein

Via homolog UniProt Q9BPX1 Formula C₁₉H₁₃F₂NO₄
pchembl 7.07 ~85.1 nM
Mol. weight 357.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3968387
UniProt (similar protein)
Q9BPX1
pchembl
7.070 (~85.1 nM)
Target protein
VK055_4063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.31 Da
LogP (Crippen) 3.16
H-bond donors 3
H-bond acceptors 5
TPSA 90.65 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.05
Formula C₁₉H₁₃F₂NO₄

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 3.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.3
  • LogP ≤ 5 3.16
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 90.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(F)c(O)c1)c1cc(CO)cc(-c2cccc(O)c2F)n1
InChI 
InChI=1S/C19H13F2NO4/c20-13-5-4-11(8-17(13)25)19(26)15-7-10(9-23)6-14(22-15)12-2-1-3-16(24)18(12)21/h1-8,23-25H,9H2
InChIKey 
AGLYTRDSFIYAQW-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)