Ligand profile

PAH

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

Bound to: KP13_02390 — Enolase

Via homolog PDB 4za0 UniProt P09104 Formula C₂H₆NO₅P
Mol. weight 155.05 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PAH
PDB
4za0
UniProt (similar protein)
P09104
Target protein
KP13_02390

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 155.05 Da
LogP (Crippen) -1.33
H-bond donors 4
H-bond acceptors 3
TPSA 106.86 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 0.50
Formula C₂H₆NO₅P

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 106.9
  • −1 ≤ LogP ≤ 5 -1.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 155.0
  • LogP ≤ 5 -1.33
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 106.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C(=O)NO)P(=O)(O)O
InChI 
InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
InChIKey 
LDKRAXXVBWHMRH-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
PF00113' 'PF03952

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_02390.

PDB 9

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

Ligand PDB entry

ZINC 35

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

Compound Similarity (Tanimoto)