Ligand profile

6LJ

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

Bound to: KP13_03807 — Protein-tyrosine-phosphatase in cps region

Via homolog PDB 5jnw UniProt P11064 Formula C₂₄H₂₆N₄
Mol. weight 370.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6LJ
PDB
5jnw
UniProt (similar protein)
P11064
Target protein
KP13_03807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 370.50 Da
LogP (Crippen) 5.06
H-bond donors 1
H-bond acceptors 4
TPSA 51.95 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.33
Formula C₂₄H₂₆N₄

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 52.0
  • −1 ≤ LogP ≤ 5 5.06
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 370.5
  • LogP ≤ 5 5.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 52.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4
InChI 
InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27)
InChIKey 
PBIFICWHSUFSCR-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
PF01451

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_03807.

PDB 10

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

Ligand PDB entry

ChEMBL 100

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)