Ligand profile

ZINC26897400

Virtual-screening candidate from ZINC.

Bound to: KP13_05047 — Fumarate hydratase class I, anaerobic

Via homolog UniProt E9AE57 Formula C₁₅H₂₆O₅
Tanimoto 0.50
Mol. weight 286.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC26897400
UniProt (similar protein)
E9AE57
Tanimoto
0.500
Target protein
KP13_05047

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.37 Da
LogP (Crippen) 3.41
H-bond donors 2
H-bond acceptors 3
TPSA 91.67 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.80
Formula C₁₅H₂₆O₅

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 91.7
  • −1 ≤ LogP ≤ 5 3.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.4
  • LogP ≤ 5 3.41
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCC(=O)CCCCCCC(=O)O
InChI 
InChI=1S/C15H26O5/c16-13(9-5-1-3-7-11-14(17)18)10-6-2-4-8-12-15(19)20/h1-12H2,(H,17,18)(H,19,20)
InChIKey 
YNMWWBKOPMQMQM-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)