Ligand profile

ZINC7268731

Virtual-screening candidate from ZINC.

Bound to: KP13_01784 — Prolyl-tRNA synthetase

Via homolog UniProt S8G8I1 Formula C₁₃H₁₂N₄O₃
Tanimoto 0.55
Mol. weight 272.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7268731
UniProt (similar protein)
S8G8I1
Tanimoto
0.554
Target protein
KP13_01784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 272.26 Da
LogP (Crippen) -0.05
H-bond donors 1
H-bond acceptors 5
TPSA 84.30 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.23
Formula C₁₃H₁₂N₄O₃

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 84.3
  • −1 ≤ LogP ≤ 5 -0.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 272.3
  • LogP ≤ 5 -0.05
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 84.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cn1cnc2ccccc2c1=O)N1CCNC1=O
InChI 
InChI=1S/C13H12N4O3/c18-11(17-6-5-14-13(17)20)7-16-8-15-10-4-2-1-3-9(10)12(16)19/h1-4,8H,5-7H2,(H,14,20)
InChIKey 
QCMAQECCPXKSLT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
9SF
Homolog
S8G8I1

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_01784.

PDB 10

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

Ligand PDB entry

ChEMBL 21

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)