Ligand profile

ZINC3554461

Virtual-screening candidate from ZINC.

Bound to: KP13_00805 — L-aspartate oxidase

Via homolog UniProt Q33862 Formula C₁₆H₁₄F₃NO
Tanimoto 0.77
Mol. weight 293.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3554461
UniProt (similar protein)
Q33862
Tanimoto
0.775
Target protein
KP13_00805

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 293.29 Da
LogP (Crippen) 3.94
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.19
Formula C₁₆H₁₄F₃NO

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 29.1
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 293.3
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1
InChI 
InChI=1S/C16H14F3NO/c1-11-6-8-12(9-7-11)10-20-15(21)13-4-2-3-5-14(13)16(17,18)19/h2-9H,10H2,1H3,(H,20,21)
InChIKey 
HLFXGAAJVFJFTN-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
E23
Homolog
Q33862

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_00805.

PDB 26

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)