Ligand profile

CHEMBL4211672

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₂₃H₂₅ClO₂S
pchembl 6.10 ~794.3 nM
Mol. weight 400.97 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4211672
UniProt (similar protein)
P27695
pchembl
6.100 (~794.3 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 400.97 Da
LogP (Crippen) 7.37
H-bond donors 0
H-bond acceptors 3
TPSA 26.30 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.35
Formula C₂₃H₂₅ClO₂S

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 26.3
  • −1 ≤ LogP ≤ 5 7.37
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 401.0
  • LogP ≤ 5 7.37
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)c1
InChI 
InChI=1S/C23H25ClO2S/c1-22(2,3)14-11-12-17(16(13-14)23(4,5)6)26-21(25)20-19(24)15-9-7-8-10-18(15)27-20/h7-13H,1-6H3
InChIKey 
PCFVJTLSHOAJDD-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)