Ligand profile

ZINC4428360

Virtual-screening candidate from ZINC.

Bound to: KP13_31914 — Fumarate hydratase class II

Via homolog UniProt P05042 Formula C₁₁H₆O₁₀
Tanimoto 0.65
Mol. weight 298.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4428360
UniProt (similar protein)
P05042
Tanimoto
0.647
Target protein
KP13_31914

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.16 Da
LogP (Crippen) 0.18
H-bond donors 5
H-bond acceptors 5
TPSA 186.50 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₁H₆O₁₀

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 186.5
  • −1 ≤ LogP ≤ 5 0.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.2
  • LogP ≤ 5 0.18
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 186.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChI 
InChI=1S/C11H6O10/c12-7(13)2-1-3(8(14)15)5(10(18)19)6(11(20)21)4(2)9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKey 
QNSOHXTZPUMONC-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
PMA
Homolog
P05042

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_31914.

PDB 9

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)