Ligand profile

CHEMBL418720

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₁₂H₉N₃O₂
pchembl 6.52 ~302.0 nM
Mol. weight 227.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL418720
UniProt (similar protein)
P28720
pchembl
6.520 (~302.0 nM)
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.22 Da
LogP (Crippen) 0.95
H-bond donors 3
H-bond acceptors 3
TPSA 91.74 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₂H₉N₃O₂

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 91.7
  • −1 ≤ LogP ≤ 5 0.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.2
  • LogP ≤ 5 0.95
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cccc2cc3c(=O)[nH][nH]c(=O)c3cc12
InChI 
InChI=1S/C12H9N3O2/c13-10-3-1-2-6-4-8-9(5-7(6)10)12(17)15-14-11(8)16/h1-5H,13H2,(H,14,16)(H,15,17)
InChIKey 
QCRULUFDWHKDET-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
ChEMBL
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 61

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

Ligand PDB entry

ChEMBL 4

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)