Ligand profile

ZINC671471

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P40409 Formula C₂₂H₁₈Cl₂N₂O₂
Tanimoto 0.50
Mol. weight 413.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC671471
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 413.30 Da
LogP (Crippen) 4.85
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.09
Formula C₂₂H₁₈Cl₂N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 4.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.3
  • LogP ≤ 5 4.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1
InChI 
InChI=1S/C22H18Cl2N2O2/c23-17-9-5-15(6-10-17)13-25-21(27)19-3-1-2-4-20(19)22(28)26-14-16-7-11-18(24)12-8-16/h1-12H,13-14H2,(H,25,27)(H,26,28)
InChIKey 
IYIUCSFDAUOOCB-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)