Ligand profile

SAQ

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

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog PDB 4q4q UniProt P28720 Formula C₁₄H₁₁N₅OS
Mol. weight 297.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SAQ
PDB
4q4q
UniProt (similar protein)
P28720
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.34 Da
LogP (Crippen) 2.47
H-bond donors 3
H-bond acceptors 5
TPSA 86.46 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 21
Fraction sp³ C 0.07
Formula C₁₄H₁₁N₅OS

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 86.5
  • −1 ≤ LogP ≤ 5 2.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.3
  • LogP ≤ 5 2.47
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 86.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O
InChI 
InChI=1S/C14H11N5OS/c20-13-9-4-11-12(5-10(9)16-7-17-13)19-14(18-11)15-6-8-2-1-3-21-8/h1-5,7H,6H2,(H2,15,18,19)(H,16,17,20)
InChIKey 
FVWYYSMTACIDCC-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)