Ligand profile

UEN

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

Bound to: VK055_0984 — hypothetical protein

Via homolog PDB 4cmb UniProt O76290 Formula C₁₈H₂₀FN₅
Mol. weight 325.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UEN
PDB
4cmb
UniProt (similar protein)
O76290
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.39 Da
LogP (Crippen) 4.09
H-bond donors 3
H-bond acceptors 4
TPSA 79.62 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 24
Fraction sp³ C 0.33
Formula C₁₈H₂₀FN₅

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 79.6
  • −1 ≤ LogP ≤ 5 4.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.4
  • LogP ≤ 5 4.09
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 79.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1c2c[nH]c3c2c(nc(n3)N)NC4CCCCC4)F
InChI 
InChI=1S/C18H20FN5/c19-12-8-6-11(7-9-12)14-10-21-16-15(14)17(24-18(20)23-16)22-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H4,20,21,22,23,24)
InChIKey 
QQJUCGSYNBAQMI-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)