Ligand profile

ZINC59031766

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P40409 Formula C₁₃H₁₁NO₄
Tanimoto 0.51
Mol. weight 245.23 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC59031766
UniProt (similar protein)
P40409
Tanimoto
0.514
Target protein
KP13_05333

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.23 Da
LogP (Crippen) 2.06
H-bond donors 4
H-bond acceptors 4
TPSA 89.79 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₃H₁₁NO₄

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 89.8
  • −1 ≤ LogP ≤ 5 2.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.2
  • LogP ≤ 5 2.06
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 89.8
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1O)c1cccc(O)c1O
InChI 
InChI=1S/C13H11NO4/c15-10-6-2-1-5-9(10)14-13(18)8-4-3-7-11(16)12(8)17/h1-7,15-17H,(H,14,18)
InChIKey 
LQXFNCGWFMOXGZ-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)