Ligand profile

144

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

Bound to: KP13_03769 — Histidinol-phosphate aminotransferase

Via homolog PDB 3cq5 UniProt Q9KJU4 Formula C₄H₁₂NO₃⁺
Mol. weight 122.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
144
PDB
3cq5
UniProt (similar protein)
Q9KJU4
Target protein
KP13_03769

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 122.14 Da
LogP (Crippen) -1.72
H-bond donors 3
H-bond acceptors 3
TPSA 60.69 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 8
Fraction sp³ C 1.00
Formula C₄H₁₂NO₃⁺

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 60.7
  • −1 ≤ LogP ≤ 5 -1.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 122.1
  • LogP ≤ 5 -1.72
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 60.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](CO)(CO)CO
InChI 
InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1
InChIKey 
DRDCQJADRSJFFD-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
PF00155

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_03769.

PDB 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)