Ligand profile

CHEMBL1971760

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₅H₁₃FN₄S
pchembl 8.66 ~2.2 nM
Mol. weight 300.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1971760
UniProt (similar protein)
P27695
pchembl
8.660 (~2.2 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.36 Da
LogP (Crippen) 3.10
H-bond donors 1
H-bond acceptors 4
TPSA 45.44 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.07
Formula C₁₅H₁₃FN₄S

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 45.4
  • −1 ≤ LogP ≤ 5 3.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.4
  • LogP ≤ 5 3.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 45.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc[nH]1
InChI 
InChI=1S/C15H13FN4S/c1-17-15-20(19-9-11-5-4-8-18-11)14(10-21-15)12-6-2-3-7-13(12)16/h2-10,18H,1H3/b17-15-,19-9+
InChIKey 
OBQAXIYHLNHMPE-GSICKLFPSA-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)