Ligand profile

EOB

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

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog PDB 2fzg UniProt P0A786 Formula C₁₀H₁₄N₂O₈P₂
Mol. weight 352.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EOB
PDB
2fzg
UniProt (similar protein)
P0A786
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.18 Da
LogP (Crippen) -0.08
H-bond donors 6
H-bond acceptors 4
TPSA 173.26 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 22
Fraction sp³ C 0.20
Formula C₁₀H₁₄N₂O₈P₂

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 -0.08
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 352.2
  • LogP ≤ 5 -0.08
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 173.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O
InChI 
InChI=1S/C10H14N2O8P2/c13-9(5-21(15,16)17)11-7-2-1-3-8(4-7)12-10(14)6-22(18,19)20/h1-4H,5-6H2,(H,11,13)(H,12,14)(H2,15,16,17)(H2,18,19,20)
InChIKey 
BHGKTXYPXMTFLT-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)