Ligand profile

ZINC71257127

Virtual-screening candidate from ZINC.

Bound to: KP13_05047 — Fumarate hydratase class I, anaerobic

Via homolog UniProt E9AE57 Formula C₁₈H₃₄O₁₁
Tanimoto 0.50
Mol. weight 426.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71257127
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 426.46 Da
LogP (Crippen) 0.05
H-bond donors 2
H-bond acceptors 9
TPSA 139.21 Ų
Rotatable bonds 24
Aromatic rings 0 / 0
Heavy atoms 29
Fraction sp³ C 0.89
Formula C₁₈H₃₄O₁₁

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 139.2
  • −1 ≤ LogP ≤ 5 0.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.5
  • LogP ≤ 5 0.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 24
  • TPSA ≤ 140 Ų 139.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI 
InChI=1S/C18H34O11/c19-17(20)1-3-23-5-7-25-9-11-27-13-15-29-16-14-28-12-10-26-8-6-24-4-2-18(21)22/h1-16H2,(H,19,20)(H,21,22)
InChIKey 
AYUREXAVZVVOJM-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)