Ligand profile

ZINC87493315

Virtual-screening candidate from ZINC.

Bound to: KP13_04673 — phenylalanyl-tRNA synthetase alpha subunit

Via homolog UniProt P9WFU3 Formula C₂₅H₂₄N₄O₂
Tanimoto 0.75
Mol. weight 412.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC87493315
UniProt (similar protein)
P9WFU3
Tanimoto
0.746
Target protein
KP13_04673

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.49 Da
LogP (Crippen) 4.74
H-bond donors 1
H-bond acceptors 4
TPSA 67.35 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.24
Formula C₂₅H₂₄N₄O₂

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 67.3
  • −1 ≤ LogP ≤ 5 4.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 412.5
  • LogP ≤ 5 4.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 67.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#Cc1ccc(Oc2cccc(CC3CCN(C(=O)Nc4cccnc4)CC3)c2)nc1
InChI 
InChI=1S/C25H24N4O2/c1-2-19-8-9-24(27-17-19)31-23-7-3-5-21(16-23)15-20-10-13-29(14-11-20)25(30)28-22-6-4-12-26-18-22/h1,3-9,12,16-18,20H,10-11,13-15H2,(H,28,30)
InChIKey 
YOUNTNMKNQNFDV-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
H2R
Homolog
P9WFU3

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)