Ligand profile

CHEMBL4205950

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₇H₁₂N₂Na₂O₇S₃
pchembl 6.60 ~251.2 nM
Mol. weight 498.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4205950
UniProt (similar protein)
P27695
pchembl
6.600 (~251.2 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.47 Da
LogP (Crippen) -3.63
H-bond donors 1
H-bond acceptors 9
TPSA 155.86 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 31
Fraction sp³ C 0.06
Formula C₁₇H₁₂N₂Na₂O₇S₃

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 155.9
  • −1 ≤ LogP ≤ 5 -3.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 498.5
  • LogP ≤ 5 -3.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 155.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)c(S(=O)(=O)[O-])c2)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChI 
InChI=1S/C17H14N2O7S3.2Na/c1-11(20)19-14-6-5-13(16(9-14)28(21,22)23)4-2-12-3-7-15(18-10-27)17(8-12)29(24,25)26;;/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b4-2+;;
InChIKey 
KPUBOGHBEPLADC-IKXJGISXSA-L

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)