Ligand profile

VGF

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0984 — hypothetical protein

Via homolog PDB 2wd8 UniProt O76290 Formula C₂₀H₁₅Cl₂N₃
Mol. weight 368.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VGF
PDB
2wd8
UniProt (similar protein)
O76290
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.27 Da
LogP (Crippen) 5.64
H-bond donors 1
H-bond acceptors 3
TPSA 43.84 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.05
Formula C₂₀H₁₅Cl₂N₃

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 43.8
  • −1 ≤ LogP ≤ 5 5.64
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 368.3
  • LogP ≤ 5 5.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 43.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)c2cccc3c2n(c(n3)N)Cc4ccc(c(c4)Cl)Cl
InChI 
InChI=1S/C20H15Cl2N3/c21-16-10-9-13(11-17(16)22)12-25-19-15(14-5-2-1-3-6-14)7-4-8-18(19)24-20(25)23/h1-11H,12H2,(H2,23,24)
InChIKey 
JFVMZMBFRZPOFF-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
PDB
Binding sites
PF13561

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_0984.

PDB 92

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

Ligand PDB entry

ChEMBL 35

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)