Ligand profile

2UY

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

Bound to: KP13_00117 — N-acetylmuramic acid 6-phosphate etherase

Via homolog PDB 4op3 UniProt Q14397 Formula C₂₄H₂₀F₃N₅O₃S
Mol. weight 515.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2UY
PDB
4op3
UniProt (similar protein)
Q14397
Target protein
KP13_00117

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 515.52 Da
LogP (Crippen) 4.47
H-bond donors 3
H-bond acceptors 8
TPSA 131.09 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 36
Fraction sp³ C 0.12
Formula C₂₄H₂₀F₃N₅O₃S

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 131.1
  • −1 ≤ LogP ≤ 5 4.47
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 515.5
  • LogP ≤ 5 4.47
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 131.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@](c1ccc(nc1)c2ccc(nc2Nc3ccccc3)S(=O)(=O)c4ccc(nc4)N)(C(F)(F)F)O
InChI 
InChI=1S/C24H20F3N5O3S/c1-23(33,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(32-22(18)31-16-5-3-2-4-6-16)36(34,35)17-8-11-20(28)30-14-17/h2-14,33H,1H3,(H2,28,30)(H,31,32)/t23-/m0/s1
InChIKey 
LJCXNEAHAINFGA-QHCPKHFHSA-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
PF20741' 'PF22645

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_00117.

PDB 16

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

Ligand PDB entry

ChEMBL 60

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)