Ligand profile

SH2

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

Bound to: KP13_03141 — Uridine kinase

Via homolog PDB 4ne2 UniProt B5XYG3 Formula C₁₈H₂₆N₂O₆
Mol. weight 366.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SH2
PDB
4ne2
UniProt (similar protein)
B5XYG3
Target protein
KP13_03141

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.41 Da
LogP (Crippen) -0.04
H-bond donors 4
H-bond acceptors 6
TPSA 117.12 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.56
Formula C₁₈H₂₆N₂O₆

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 117.1
  • −1 ≤ LogP ≤ 5 -0.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 366.4
  • LogP ≤ 5 -0.04
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 117.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
InChI 
InChI=1S/C18H26N2O6/c1-18(2,10-21)16(23)17(24)20-8-6-15(22)19-7-5-12-3-4-13-14(9-12)26-11-25-13/h3-4,9,16,21,23H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,24)/t16-/m0/s1
InChIKey 
WTOXXQQUHIAOIP-INIZCTEOSA-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
PF00485

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_03141.

PDB 11

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)