Ligand profile

KHJ

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

Bound to: KP13_00002 — putative transport protein hsrA

Via homolog PDB 6oop UniProt P0AEY8 Formula C₁₂H₁₄N₂²⁺
Mol. weight 186.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KHJ
PDB
6oop
UniProt (similar protein)
P0AEY8
Target protein
KP13_00002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 186.26 Da
LogP (Crippen) 1.00
H-bond donors 0
H-bond acceptors 0
TPSA 7.76 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.17
Formula C₁₂H₁₄N₂²⁺

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 7.8
  • −1 ≤ LogP ≤ 5 1.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 186.3
  • LogP ≤ 5 1.00
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 7.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[n+]1ccc(cc1)c2cc[n+](cc2)C
InChI 
InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
InChIKey 
INFDPOAKFNIJBF-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
PF07690

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00002.

PDB 4

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

Ligand PDB entry

ChEMBL 23

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)