Ligand profile

KEA

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

Bound to: KP13_03141 — Uridine kinase

Via homolog PDB 6n54 UniProt Q9BZX2 Formula C₉H₁₃N₆O₇P
Mol. weight 348.21 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
KEA
PDB
6n54
UniProt (similar protein)
Q9BZX2
Target protein
KP13_03141

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.21 Da
LogP (Crippen) -1.13
H-bond donors 4
H-bond acceptors 9
TPSA 205.89 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 23
Fraction sp³ C 0.56
Formula C₉H₁₃N₆O₇P

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 205.9
  • −1 ≤ LogP ≤ 5 -1.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.2
  • LogP ≤ 5 -1.13
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 205.9
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)N=[N+]=[N-]
InChI 
InChI=1S/C9H13N6O7P/c10-5-1-2-15(9(17)12-5)8-6(13-14-11)7(16)4(22-8)3-21-23(18,19)20/h1-2,4,6-8,16H,3H2,(H2,10,12,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
InChIKey 
GXKFYGVDGIPSIP-XVFCMESISA-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)