Ligand profile

ZINC65553781

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P40409 Formula C₁₃H₁₁BrN₂O₂
Tanimoto 0.52
Mol. weight 307.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65553781
UniProt (similar protein)
P40409
Tanimoto
0.525
Target protein
KP13_05333

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.15 Da
LogP (Crippen) 2.48
H-bond donors 2
H-bond acceptors 3
TPSA 62.22 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.08
Formula C₁₃H₁₁BrN₂O₂

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 62.2
  • −1 ≤ LogP ≤ 5 2.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.1
  • LogP ≤ 5 2.48
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 62.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccncc1)c1cccc(Br)c1O
InChI 
InChI=1S/C13H11BrN2O2/c14-11-3-1-2-10(12(11)17)13(18)16-8-9-4-6-15-7-5-9/h1-7,17H,8H2,(H,16,18)
InChIKey 
YDMYKGGQNZVCFK-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)