Ligand profile

5MU

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

Bound to: KP13_00743 — Elongation factor Tu

Via homolog PDB 5afi UniProt P0CE48 Formula C₁₀H₁₅N₂O₉P
Mol. weight 338.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
5MU
PDB
5afi
UniProt (similar protein)
P0CE48
Target protein
KP13_00743

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.21 Da
LogP (Crippen) -2.43
H-bond donors 5
H-bond acceptors 8
TPSA 171.31 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.60
Formula C₁₀H₁₅N₂O₉P

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 171.3
  • −1 ≤ LogP ≤ 5 -2.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.2
  • LogP ≤ 5 -2.43
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 171.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI 
InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
InChIKey 
IGWHDMPTQKSDTL-JXOAFFINSA-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
PF03143

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_00743.

PDB 19

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)