Ligand profile

ZINC398642

Virtual-screening candidate from ZINC.

Bound to: KP13_03356 — Alkyl hydroperoxide reductase subunit F

Via homolog UniProt P0A9P4 Formula C₁₉H₁₄N₂O₄
Tanimoto 0.65
Mol. weight 334.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC398642
UniProt (similar protein)
P0A9P4
Tanimoto
0.654
Target protein
KP13_03356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.33 Da
LogP (Crippen) 1.97
H-bond donors 0
H-bond acceptors 4
TPSA 74.76 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 25
Fraction sp³ C 0.16
Formula C₁₉H₁₄N₂O₄

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 74.8
  • −1 ≤ LogP ≤ 5 1.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.3
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 74.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1c2ccccc2C(=O)N1CCCN1C(=O)c2ccccc2C1=O
InChI 
InChI=1S/C19H14N2O4/c22-16-12-6-1-2-7-13(12)17(23)20(16)10-5-11-21-18(24)14-8-3-4-9-15(14)19(21)25/h1-4,6-9H,5,10-11H2
InChIKey 
IPPRCFUEIHNCOU-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
CHEMBL5440854
Homolog
P0A9P4

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_03356.

PDB 4

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

Ligand PDB entry

ChEMBL 16

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)