Ligand profile

EOZ

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

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog PDB 2fzk UniProt P0A786 Formula C₁₁H₁₄N₂O₁₀P₂
Mol. weight 396.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EOZ
PDB
2fzk
UniProt (similar protein)
P0A786
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.19 Da
LogP (Crippen) -0.38
H-bond donors 7
H-bond acceptors 5
TPSA 210.56 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 25
Fraction sp³ C 0.18
Formula C₁₁H₁₄N₂O₁₀P₂

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 210.6
  • −1 ≤ LogP ≤ 5 -0.38
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 396.2
  • LogP ≤ 5 -0.38
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 210.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c(cc(cc1NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O)C(=O)O
InChI 
InChI=1S/C11H14N2O10P2/c14-9(4-24(18,19)20)12-7-1-6(11(16)17)2-8(3-7)13-10(15)5-25(21,22)23/h1-3H,4-5H2,(H,12,14)(H,13,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKey 
LGLZCZRWQTWLGU-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
PF00185' 'PF02729

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_01290.

PDB 17

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

Ligand PDB entry

ChEMBL 2

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)