Ligand profile

ZINC1664923

Virtual-screening candidate from ZINC.

Bound to: KP13_02099 — putative isochorismatase

Via homolog UniProt Q1M7F4 Formula C₆H₁₀N₄O₆
Tanimoto 0.50
Mol. weight 234.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1664923
UniProt (similar protein)
Q1M7F4
Tanimoto
0.500
Target protein
KP13_02099

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.17 Da
LogP (Crippen) -1.40
H-bond donors 4
H-bond acceptors 6
TPSA 162.84 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.33
Formula C₆H₁₀N₄O₆

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 162.8
  • −1 ≤ LogP ≤ 5 -1.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.2
  • LogP ≤ 5 -1.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 162.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)NC(=O)OCCOC(=O)NC(N)=O
InChI 
InChI=1S/C6H10N4O6/c7-3(11)9-5(13)15-1-2-16-6(14)10-4(8)12/h1-2H2,(H3,7,9,11,13)(H3,8,10,12,14)
InChIKey 
RXJORXRSKQNLRZ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
C5J
Homolog
Q1M7F4

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_02099.

PDB 4

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

Ligand PDB entry

ZINC 7

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

Compound Similarity (Tanimoto)