Ligand profile

1PK

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2558 — na+/H+ antiporter NhaA

Via homolog UniProt P13738 Formula C₁₁H₉N₃
pchembl 6.10 ~794.3 nM
Mol. weight 183.21 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
1PK
UniProt (similar protein)
P13738
pchembl
6.100 (~794.3 nM)
Target protein
VK055_2558

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 183.21 Da
LogP (Crippen) 2.21
H-bond donors 2
H-bond acceptors 3
TPSA 50.41 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₁₁H₉N₃

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 50.4
  • −1 ≤ LogP ≤ 5 2.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 183.2
  • LogP ≤ 5 2.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 50.4
PAINS Alert

Matches PAINS filter: naphth_amino_A(25). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2cccc3c2c(c1)NC(=N3)N
InChI 
InChI=1S/C11H9N3/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H,(H3,12,13,14)
InChIKey 
UNDUSVBXIVZGOQ-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
Binding sites
PF06965

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_2558.

ZINC 25

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)