Ligand profile

CHEMBL563444

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₉H₁₅N₃O₄
pchembl 6.72 ~190.5 nM
Mol. weight 349.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL563444
UniProt (similar protein)
P27695
pchembl
6.720 (~190.5 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 349.35 Da
LogP (Crippen) 3.45
H-bond donors 1
H-bond acceptors 7
TPSA 74.20 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 26
Fraction sp³ C 0.16
Formula C₁₉H₁₅N₃O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 74.2
  • −1 ≤ LogP ≤ 5 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 349.3
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 74.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(N/N=C/c2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3
InChI 
InChI=1S/C19H15N3O4/c1-11-4-15(13-6-18-19(26-10-25-18)7-14(13)21-11)22-20-8-12-2-3-16-17(5-12)24-9-23-16/h2-8H,9-10H2,1H3,(H,21,22)/b20-8+
InChIKey 
BQEYNIRSTCBFEH-DNTJNYDQSA-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
622325
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)