Ligand profile

ZINC23055261

Virtual-screening candidate from ZINC.

Bound to: KP13_05333 — Putative iron compound ABC transport system periplasmic binding component

Via homolog UniProt P40409 Formula C₁₅H₁₄FNO₂
Tanimoto 0.50
Mol. weight 259.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC23055261
UniProt (similar protein)
P40409
Tanimoto
0.500
Target protein
KP13_05333

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 259.28 Da
LogP (Crippen) 2.77
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.13
Formula C₁₅H₁₄FNO₂

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 49.3
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 259.3
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(CNC(=O)c2ccccc2O)cc1F
InChI 
InChI=1S/C15H14FNO2/c1-10-6-7-11(8-13(10)16)9-17-15(19)12-4-2-3-5-14(12)18/h2-8,18H,9H2,1H3,(H,17,19)
InChIKey 
NFRDUUDMMCPDBQ-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
ECA
Homolog
P40409

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_05333.

PDB 3

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)