Ligand profile

ZINC1697439

Virtual-screening candidate from ZINC.

Bound to: KP13_05047 — Fumarate hydratase class I, anaerobic

Via homolog UniProt E9AE57 Formula C₅H₅Cl₃O₃
Tanimoto 0.53
Mol. weight 219.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1697439
UniProt (similar protein)
E9AE57
Tanimoto
0.529
Target protein
KP13_05047

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 219.45 Da
LogP (Crippen) 1.79
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.60
Formula C₅H₅Cl₃O₃

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 54.4
  • −1 ≤ LogP ≤ 5 1.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 219.5
  • LogP ≤ 5 1.79
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC(=O)C(Cl)(Cl)Cl
InChI 
InChI=1S/C5H5Cl3O3/c6-5(7,8)3(9)1-2-4(10)11/h1-2H2,(H,10,11)
InChIKey 
CQKIKRVNPZYPRV-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
SIN
Homolog
E9AE57

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_05047.

PDB 6

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

Ligand PDB entry

ZINC 40

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

Compound Similarity (Tanimoto)