Ligand profile

ZINC4830521

Virtual-screening candidate from ZINC.

Bound to: KP13_01853 — Glutamyl-Q tRNA(Asp) synthetase

Via homolog UniProt Q9X2I8 Formula C₁₅H₂₁N₇O₆
Tanimoto 0.65
Mol. weight 395.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4830521
UniProt (similar protein)
Q9X2I8
Tanimoto
0.648
Target protein
KP13_01853

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.38 Da
LogP (Crippen) -2.66
H-bond donors 6
H-bond acceptors 11
TPSA 211.73 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.53
Formula C₁₅H₂₁N₇O₆

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 211.7
  • −1 ≤ LogP ≤ 5 -2.66
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 395.4
  • LogP ≤ 5 -2.66
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 211.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H](N)CCC(=O)O)[C@@H]1O
InChI 
InChI=1S/C15H21N7O6/c16-6(1-2-8(24)25)14(27)21-9-7(3-23)28-15(11(9)26)22-5-20-10-12(17)18-4-19-13(10)22/h4-7,9,11,15,23,26H,1-3,16H2,(H,21,27)(H,24,25)(H2,17,18,19)/t6-,7+,9-,11+,15-/m1/s1
InChIKey 
BISOTIWDXUTHGX-ZFDYCRIMSA-N

Provenance

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

Method
LigQ nearest_k
Query
GSU
Homolog
Q9X2I8

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_01853.

PDB 5

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)