Ligand profile

CHEMBL14926

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₁₅H₁₄N₄OS
pchembl 7.00 ~100.0 nM
Mol. weight 298.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL14926
UniProt (similar protein)
P28720
pchembl
7.000 (~100.0 nM)
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.37 Da
LogP (Crippen) 2.79
H-bond donors 3
H-bond acceptors 6
TPSA 98.05 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.07
Formula C₁₅H₁₄N₄OS

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 98.0
  • −1 ≤ LogP ≤ 5 2.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.4
  • LogP ≤ 5 2.79
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 98.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cc(CSc2ccccc2)c2nc(N)nc(O)c2c1
InChI 
InChI=1S/C15H14N4OS/c16-10-6-9(8-21-11-4-2-1-3-5-11)13-12(7-10)14(20)19-15(17)18-13/h1-7H,8,16H2,(H3,17,18,19,20)
InChIKey 
BFQQUBLIUNMFTG-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)