Ligand profile

ZINC3851415

Virtual-screening candidate from ZINC.

Bound to: KP13_01784 — Prolyl-tRNA synthetase

Via homolog UniProt S8G8I1 Formula C₂₀H₁₈N₄O₂
Tanimoto 0.59
Mol. weight 346.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3851415
UniProt (similar protein)
S8G8I1
Tanimoto
0.587
Target protein
KP13_01784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.39 Da
LogP (Crippen) 2.59
H-bond donors 0
H-bond acceptors 6
TPSA 69.78 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.20
Formula C₂₀H₁₈N₄O₂

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 69.8
  • −1 ≤ LogP ≤ 5 2.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.4
  • LogP ≤ 5 2.59
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 69.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2ccccc2ncn1CCCCn1cnc2ccccc2c1=O
InChI 
InChI=1S/C20H18N4O2/c25-19-15-7-1-3-9-17(15)21-13-23(19)11-5-6-12-24-14-22-18-10-4-2-8-16(18)20(24)26/h1-4,7-10,13-14H,5-6,11-12H2
InChIKey 
FYKCNIWUFMIDFO-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
87F
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)