Ligand profile

CHEMBL3932068

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4063 — hypothetical protein

Via homolog UniProt Q9BPX1 Formula C₂₆H₂₀FNO₄
pchembl 8.05 ~8.9 nM
Mol. weight 429.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3932068
UniProt (similar protein)
Q9BPX1
pchembl
8.050 (~8.9 nM)
Target protein
VK055_4063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.45 Da
LogP (Crippen) 5.52
H-bond donors 3
H-bond acceptors 5
TPSA 90.65 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.08
Formula C₂₆H₂₀FNO₄

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 5.52
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 429.4
  • LogP ≤ 5 5.52
  • 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 
Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)nc2-c2ccc(O)c(C)c2)ccc1O
InChI 
InChI=1S/C26H20FNO4/c1-14-11-16(4-9-22(14)29)19-6-8-21(26(32)18-3-7-20(27)24(31)13-18)28-25(19)17-5-10-23(30)15(2)12-17/h3-13,29-31H,1-2H3
InChIKey 
DBVLTLLEEOTBNC-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)