Ligand profile

ZINC5735704

Virtual-screening candidate from ZINC.

Bound to: KP13_02199 — Lysyl-tRNA synthetase

Via homolog UniProt W7JP72 Formula C₁₆H₂₀O₅
Tanimoto 1.00
Mol. weight 292.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5735704
UniProt (similar protein)
W7JP72
Tanimoto
1.000
Target protein
KP13_02199

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 292.33 Da
LogP (Crippen) 2.53
H-bond donors 2
H-bond acceptors 5
TPSA 75.99 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 21
Fraction sp³ C 0.56
Formula C₁₆H₂₀O₅

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 76.0
  • −1 ≤ LogP ≤ 5 2.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 292.3
  • LogP ≤ 5 2.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1CCC[C@@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
InChI 
InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13+/m1/s1
InChIKey 
WOMKDMUZNBFXKG-ICCXJUOJSA-N

Provenance

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

Method
LigQ nearest_k
Query
KRS
Homolog
W7JP72

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_02199.

PDB 18

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 49

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

Compound Similarity (Tanimoto)