Ligand profile

ZINC1479

Virtual-screening candidate from ZINC.

Bound to: KP13_31481 — Fumarate reductase flavoprotein subunit

Via homolog UniProt Q9YHT1 Formula C₁₇H₁₆F₃NO₂
Tanimoto 1.00
Mol. weight 323.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1479
UniProt (similar protein)
Q9YHT1
Tanimoto
1.000
Target protein
KP13_31481

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 323.31 Da
LogP (Crippen) 4.74
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.24
Formula C₁₇H₁₆F₃NO₂

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 38.3
  • −1 ≤ LogP ≤ 5 4.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 323.3
  • LogP ≤ 5 4.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChI 
InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)
InChIKey 
PTCGDEVVHUXTMP-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
FTN
Homolog
Q9YHT1

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_31481.

PDB 36

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)