Ligand profile

2WU

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

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog PDB 4puk UniProt P28720 Formula C₁₀H₁₀N₆O
Mol. weight 230.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2WU
PDB
4puk
UniProt (similar protein)
P28720
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.23 Da
LogP (Crippen) 0.42
H-bond donors 4
H-bond acceptors 5
TPSA 112.48 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.10
Formula C₁₀H₁₀N₆O

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 112.5
  • −1 ≤ LogP ≤ 5 0.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.2
  • LogP ≤ 5 0.42
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 112.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)N
InChI 
InChI=1S/C10H10N6O/c1-12-10-14-6-2-4-5(3-7(6)15-10)13-9(11)16-8(4)17/h2-3H,1H3,(H2,12,14,15)(H3,11,13,16,17)
InChIKey 
MRAWGMPHZYODAJ-UHFFFAOYSA-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
PF01702

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_02055.

PDB 60

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

Ligand PDB entry

ChEMBL 5

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)