Ligand profile

ZINC4776036

Virtual-screening candidate from ZINC.

Bound to: KP13_01303 — Valyl-tRNA synthetase

Via homolog UniProt P56690 Formula C₁₂H₁₅N₅O₅
Tanimoto 0.54
Mol. weight 309.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4776036
UniProt (similar protein)
P56690
Tanimoto
0.536
Target protein
KP13_01303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 309.28 Da
LogP (Crippen) -1.41
H-bond donors 3
H-bond acceptors 10
TPSA 145.61 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.50
Formula C₁₂H₁₅N₅O₅

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 145.6
  • −1 ≤ LogP ≤ 5 -1.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 309.3
  • LogP ≤ 5 -1.41
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 145.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C12H15N5O5/c1-2-21-12(20)8-6(18)7(19)11(22-8)17-4-16-5-9(13)14-3-15-10(5)17/h3-4,6-8,11,18-19H,2H2,1H3,(H2,13,14,15)/t6-,7+,8+,11-/m1/s1
InChIKey 
IHTXJAFDKUQWOX-OFHVYEONSA-N

Provenance

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

Method
LigQ nearest_k
Query
ILA
Homolog
P56690

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_01303.

PDB 3

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

Ligand PDB entry

ChEMBL 15

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)