Ligand profile

CHEMBL4203747

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₂₂H₁₅Cl₂FN₂S
pchembl 6.05 ~891.3 nM
Mol. weight 429.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4203747
UniProt (similar protein)
P27695
pchembl
6.050 (~891.3 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.35 Da
LogP (Crippen) 7.98
H-bond donors 1
H-bond acceptors 3
TPSA 24.92 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.05
Formula C₂₂H₁₅Cl₂FN₂S

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 24.9
  • −1 ≤ LogP ≤ 5 7.98
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 429.3
  • LogP ≤ 5 7.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 24.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1sc(Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(-c2ccccc2F)cc1
InChI 
InChI=1S/C22H15Cl2FN2S/c1-13-21(27-22(28-13)26-18-11-16(23)10-17(24)12-18)15-8-6-14(7-9-15)19-4-2-3-5-20(19)25/h2-12H,1H3,(H,26,27)
InChIKey 
GHICMMBLFRWPDK-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
PF03372

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_1238.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)