Ligand profile

CHEMBL1256647

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4925 — apurinic endonuclease family protein

Via homolog UniProt P0A6C1 Formula C₂₀H₃₃ClFNOSi
pchembl 7.45 ~35.5 nM
Mol. weight 386.03 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1256647
UniProt (similar protein)
P0A6C1
pchembl
7.450 (~35.5 nM)
Target protein
VK055_4925

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.03 Da
LogP (Crippen) 4.60
H-bond donors 1
H-bond acceptors 2
TPSA 23.47 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 25
Fraction sp³ C 0.70
Formula C₂₀H₃₃ClFNOSi

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 23.5
  • −1 ≤ LogP ≤ 5 4.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 386.0
  • LogP ≤ 5 4.60
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 23.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cl.O[Si](CCCN1CCCCC1)(c1ccc(F)cc1)C1CCCCC1
InChI 
InChI=1S/C20H32FNOSi.ClH/c21-18-10-12-20(13-11-18)24(23,19-8-3-1-4-9-19)17-7-16-22-14-5-2-6-15-22;/h10-13,19,23H,1-9,14-17H2;1H
InChIKey 
JMTYYLMGSBSPPK-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
Inconclusive
Binding sites
PF01261

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_4925.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 63

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)