Ligand profile

CHEMBL8706

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt P21397 Formula C₁₃H₁₅Cl₂NO
pchembl 9.52 ~0.3 nM
Mol. weight 272.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL8706
UniProt (similar protein)
P21397
pchembl
9.520 (~0.3 nM)
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 272.18 Da
LogP (Crippen) 3.33
H-bond donors 0
H-bond acceptors 2
TPSA 12.47 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.38
Formula C₁₃H₁₅Cl₂NO

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 12.5
  • −1 ≤ LogP ≤ 5 3.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 272.2
  • LogP ≤ 5 3.33
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 12.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCN(C)CCCOc1ccc(Cl)cc1Cl
InChI 
InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
InChIKey 
BTFHLQRNAMSNLC-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
234362
Binding sites
PF01593

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_0782.

PDB 4

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)