Ligand profile

ZINC4824074

Virtual-screening candidate from ZINC.

Bound to: KP13_03773 — Imidazole glycerol phosphate synthase subunit

Via homolog UniProt Q9X0C6 Formula C₁₃H₁₉NO₆
Tanimoto 0.52
Mol. weight 285.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4824074
UniProt (similar protein)
Q9X0C6
Tanimoto
0.520
Target protein
KP13_03773

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.30 Da
LogP (Crippen) -1.04
H-bond donors 5
H-bond acceptors 7
TPSA 119.25 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.46
Formula C₁₃H₁₉NO₆

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 119.3
  • −1 ≤ LogP ≤ 5 -1.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.3
  • LogP ≤ 5 -1.04
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 119.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccccc1NC[C@@H](O)[C@@H](O)[C@H](O)CO
InChI 
InChI=1S/C13H19NO6/c1-20-13(19)8-4-2-3-5-9(8)14-6-10(16)12(18)11(17)7-15/h2-5,10-12,14-18H,6-7H2,1H3/t10-,11-,12-/m1/s1
InChIKey 
PHYDBSLSWTYYTE-IJLUTSLNSA-N

Provenance

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

Method
LigQ nearest_k
Query
0VR
Homolog
Q9X0C6

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_03773.

PDB 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)