Ligand profile

P4K

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

Bound to: KP13_00390 — Alanine racemase, biosynthetic

Via homolog PDB 6scz UniProt P9WQA9 Formula C₃₀H₆₂O₁₅
Mol. weight 662.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
P4K
PDB
6scz
UniProt (similar protein)
P9WQA9
Target protein
KP13_00390

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 662.81 Da
LogP (Crippen) 0.23
H-bond donors 1
H-bond acceptors 15
TPSA 149.45 Ų
Rotatable bonds 42
Aromatic rings 0 / 0
Heavy atoms 45
Fraction sp³ C 1.00
Formula C₃₀H₆₂O₁₅

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 149.5
  • −1 ≤ LogP ≤ 5 0.23
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 662.8
  • LogP ≤ 5 0.23
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 42
  • TPSA ≤ 140 Ų 149.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C30H62O15/c1-2-32-5-6-34-9-10-36-13-14-38-17-18-40-21-22-42-25-26-44-29-30-45-28-27-43-24-23-41-20-19-39-16-15-37-12-11-35-8-7-33-4-3-31/h31H,2-30H2,1H3
InChIKey 
WWPGFZAAWXFBTF-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
PF00842' 'PF01168

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_00390.

PDB 8

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

Ligand PDB entry

ChEMBL 1

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)