Ligand profile

ZINC36294190

Virtual-screening candidate from ZINC.

Bound to: KP13_05356 — Bifunctional anthranilate synthase/anthranilate phosphoribosyltransferase

Via homolog UniProt P9WFX5 Formula C₁₃H₁₀FNO₂
Tanimoto 0.72
Mol. weight 231.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36294190
UniProt (similar protein)
P9WFX5
Tanimoto
0.724
Target protein
KP13_05356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.23 Da
LogP (Crippen) 2.77
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₃H₁₀FNO₂

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 63.3
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.2
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cc(-c2ccc(F)cc2)ccc1C(=O)O
InChI 
InChI=1S/C13H10FNO2/c14-10-4-1-8(2-5-10)9-3-6-11(13(16)17)12(15)7-9/h1-7H,15H2,(H,16,17)
InChIKey 
XFFPWHCLVYZPAC-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
FA0
Homolog
P9WFX5

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 17

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)