Ligand profile

CHEMBL351042

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₉H₁₁NO₄
pchembl 6.80 ~158.5 nM
Mol. weight 197.19 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL351042
UniProt (similar protein)
P27695
pchembl
6.800 (~158.5 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 197.19 Da
LogP (Crippen) 0.05
H-bond donors 4
H-bond acceptors 4
TPSA 103.78 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.22
Formula C₉H₁₁NO₄

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 103.8
  • −1 ≤ LogP ≤ 5 0.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 197.2
  • LogP ≤ 5 0.05
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 103.8
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(Cc1ccc(O)c(O)c1)C(=O)O
InChI 
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)
InChIKey 
WTDRDQBEARUVNC-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
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)