Ligand profile

ZINC38219836

Virtual-screening candidate from ZINC.

Bound to: KP13_31833 — Isoleucyl-tRNA synthetase

Via homolog UniProt P00956 Formula C₁₃H₁₈N₂O₇
Tanimoto 0.61
Mol. weight 314.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38219836
UniProt (similar protein)
P00956
Tanimoto
0.613
Target protein
KP13_31833

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.29 Da
LogP (Crippen) -1.64
H-bond donors 3
H-bond acceptors 8
TPSA 130.85 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.62
Formula C₁₃H₁₈N₂O₇

Drug-likeness

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

Permeability proxy Check

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 130.8
  • −1 ≤ LogP ≤ 5 -1.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.3
  • LogP ≤ 5 -1.64
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 130.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C13H18N2O7/c1-6(2)12(19)21-5-7-9(17)10(18)11(22-7)15-4-3-8(16)14-13(15)20/h3-4,6-7,9-11,17-18H,5H2,1-2H3,(H,14,16,20)/t7-,9-,10-,11-/m1/s1
InChIKey 
XVKGAWPWDOKILJ-QCNRFFRDSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL4467328
Homolog
P00956

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_31833.

PDB 3

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

Ligand PDB entry

ChEMBL 34

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)