Ligand profile

EOP

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

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog PDB 2fzc UniProt P0A786 Formula C₆H₁₄N₂O₈P₂
Mol. weight 304.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EOP
PDB
2fzc
UniProt (similar protein)
P0A786
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.13 Da
LogP (Crippen) -2.43
H-bond donors 6
H-bond acceptors 4
TPSA 173.26 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.67
Formula C₆H₁₄N₂O₈P₂

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 173.3
  • −1 ≤ LogP ≤ 5 -2.43
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 304.1
  • LogP ≤ 5 -2.43
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 173.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CNC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O
InChI 
InChI=1S/C6H14N2O8P2/c9-5(3-17(11,12)13)7-1-2-8-6(10)4-18(14,15)16/h1-4H2,(H,7,9)(H,8,10)(H2,11,12,13)(H2,14,15,16)
InChIKey 
RPUNQQORCLHWTD-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)