Ligand profile

CHEMBL5291357

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03562 — Glutamyl-tRNA synthetase

Via homolog UniProt P00962 Formula C₁₅H₂₄N₇O₈P
pchembl 6.55 ~281.8 nM
Mol. weight 461.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5291357
UniProt (similar protein)
P00962
pchembl
6.550 (~281.8 nM)
Target protein
KP13_03562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 461.37 Da
LogP (Crippen) -2.25
H-bond donors 6
H-bond acceptors 13
TPSA 244.18 Ų
Rotatable bonds 10
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.60
Formula C₁₅H₂₄N₇O₈P

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 244.2
  • −1 ≤ LogP ≤ 5 -2.25
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 461.4
  • LogP ≤ 5 -2.25
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 244.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)CCC(N)COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C15H24N7O8P/c16-7(1-2-9(17)23)3-28-31(26,27)29-4-8-11(24)12(25)15(30-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,16H2,(H2,17,23)(H,26,27)(H2,18,19,20)/t7?,8-,11-,12-,15-/m1/s1
InChIKey 
UXJYLDHTEWLETG-WGPHNUAWSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00749

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_03562.

PDB 10

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

Ligand PDB entry

ChEMBL 2

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)