Ligand profile

CHEMBL3938843

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4063 — hypothetical protein

Via homolog UniProt Q9BPX1 Formula C₂₅H₁₇F₂NO₄
pchembl 7.82 ~15.1 nM
Mol. weight 433.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3938843
UniProt (similar protein)
Q9BPX1
pchembl
7.820 (~15.1 nM)
Target protein
VK055_4063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.41 Da
LogP (Crippen) 5.35
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 0.04
Formula C₂₅H₁₇F₂NO₄

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 5.35
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 433.4
  • LogP ≤ 5 5.35
  • 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(-c2nc(C(=O)c3ccc(F)c(O)c3)ccc2-c2cccc(O)c2F)ccc1O
InChI 
InChI=1S/C25H17F2NO4/c1-13-11-14(6-10-20(13)29)24-17(16-3-2-4-21(30)23(16)27)7-9-19(28-24)25(32)15-5-8-18(26)22(31)12-15/h2-12,29-31H,1H3
InChIKey 
BYXSGVKUSGYPHV-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)