Ligand profile

ZINC13718511

Virtual-screening candidate from ZINC.

Bound to: KP13_04673 — phenylalanyl-tRNA synthetase alpha subunit

Via homolog UniProt P08312 Formula C₁₆H₂₁NO₂
Tanimoto 0.72
Mol. weight 259.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13718511
UniProt (similar protein)
P08312
Tanimoto
0.718
Target protein
KP13_04673

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 259.35 Da
LogP (Crippen) 3.36
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.44
Formula C₁₆H₂₁NO₂

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 49.3
  • −1 ≤ LogP ≤ 5 3.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 259.3
  • LogP ≤ 5 3.36
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(CNCCC2=CCCCC2)cc1
InChI 
InChI=1S/C16H21NO2/c18-16(19)15-8-6-14(7-9-15)12-17-11-10-13-4-2-1-3-5-13/h4,6-9,17H,1-3,5,10-12H2,(H,18,19)
InChIKey 
KIIJRCTWRNMYKY-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
NO4
Homolog
P08312

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_04673.

PDB 8

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

Ligand PDB entry

ChEMBL 1

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)