Ligand profile

TA7

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05356 — Bifunctional anthranilate synthase/anthranilate phosphoribosyltransferase

Via homolog PDB 4ztv UniProt A5U4M0 Formula C₁₁H₉F₃O₃
Mol. weight 246.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TA7
PDB
4ztv
UniProt (similar protein)
A5U4M0
Target protein
KP13_05356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.18 Da
LogP (Crippen) 2.40
H-bond donors 0
H-bond acceptors 3
TPSA 43.37 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.27
Formula C₁₁H₉F₃O₃

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 43.4
  • −1 ≤ LogP ≤ 5 2.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.2
  • LogP ≤ 5 2.40
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 43.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(cc1)C(=O)CC(=O)C(F)(F)F
InChI 
InChI=1S/C11H9F3O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKey 
NNEIYSHJFCLFES-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00591' 'PF02885

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_05356.

PDB 16

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)