Ligand profile

ZINC4722892

Virtual-screening candidate from ZINC.

Bound to: KP13_02099 — putative isochorismatase

Via homolog UniProt Q1M7F4 Formula C₃H₃Cl₃N₂O₂
Tanimoto 0.50
Mol. weight 205.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4722892
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 205.43 Da
LogP (Crippen) 0.55
H-bond donors 2
H-bond acceptors 2
TPSA 72.19 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 10
Fraction sp³ C 0.33
Formula C₃H₃Cl₃N₂O₂

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 72.2
  • −1 ≤ LogP ≤ 5 0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 205.4
  • LogP ≤ 5 0.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)NC(=O)C(Cl)(Cl)Cl
InChI 
InChI=1S/C3H3Cl3N2O2/c4-3(5,6)1(9)8-2(7)10/h(H3,7,8,9,10)
InChIKey 
FZHBSPOQTSBETC-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)