Ligand profile

CHEMBL5917464

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₆H₁₂N₄O₅
pchembl 6.19 ~645.7 nM
Mol. weight 340.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5917464
UniProt (similar protein)
P27695
pchembl
6.190 (~645.7 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.30 Da
LogP (Crippen) 3.22
H-bond donors 1
H-bond acceptors 8
TPSA 112.02 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.12
Formula C₁₆H₁₂N₄O₅

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 112.0
  • −1 ≤ LogP ≤ 5 3.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.3
  • LogP ≤ 5 3.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 112.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)c2cc3c(cc2n1)OCO3
InChI 
InChI=1S/C16H12N4O5/c1-9-4-13(19-17-7-10-2-3-16(25-10)20(21)22)11-5-14-15(24-8-23-14)6-12(11)18-9/h2-7H,8H2,1H3,(H,18,19)/b17-7+
InChIKey 
IEKHHPHABYSIRE-REZTVBANSA-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
622328
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)