Ligand profile

ZINC68564159

Virtual-screening candidate from ZINC.

Bound to: KP13_05150 — N-ethylmaleimide reductase

Via homolog UniProt P71278 Formula C₁₂H₆N₄O₁₀
Tanimoto 0.79
Mol. weight 366.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC68564159
UniProt (similar protein)
P71278
Tanimoto
0.792
Target protein
KP13_05150

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.20 Da
LogP (Crippen) 2.40
H-bond donors 2
H-bond acceptors 10
TPSA 213.02 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₁₂H₆N₄O₁₀

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 213.0
  • −1 ≤ LogP ≤ 5 2.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 366.2
  • LogP ≤ 5 2.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 213.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1
InChI 
InChI=1S/C12H6N4O10/c17-11-7(1-5(13(19)20)3-9(11)15(23)24)8-2-6(14(21)22)4-10(12(8)18)16(25)26/h1-4,17-18H
InChIKey 
LJGKEHHBUDLIBA-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
TNF
Homolog
P71278

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_05150.

PDB 20

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)