Ligand profile

CHEMBL3191714

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₅H₁₅N₃O₆
pchembl 7.00 ~100.0 nM
Mol. weight 333.30 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3191714
UniProt (similar protein)
P27695
pchembl
7.000 (~100.0 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.30 Da
LogP (Crippen) 0.47
H-bond donors 6
H-bond acceptors 8
TPSA 155.50 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.13
Formula C₁₅H₁₅N₃O₆

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 155.5
  • −1 ≤ LogP ≤ 5 0.47
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 333.3
  • LogP ≤ 5 0.47
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 155.5
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 
Cc1ncc(CO)c(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1O
InChI 
InChI=1S/C15H15N3O6/c1-7-13(22)10(9(6-19)4-16-7)5-17-18-15(24)8-2-11(20)14(23)12(21)3-8/h2-5,19-23H,6H2,1H3,(H,18,24)/b17-5+
InChIKey 
JOYULQKGXNJTQA-YAXRCOADSA-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
Inconclusive
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)