Ligand profile

ZINC3899447

Virtual-screening candidate from ZINC.

Bound to: KP13_04642 — putative HTH-type transcriptional regulator ltrA

Via homolog UniProt P52679 Formula C₅HCl₄NO
Tanimoto 0.50
Mol. weight 232.88 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3899447
UniProt (similar protein)
P52679
Tanimoto
0.500
Target protein
KP13_04642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.88 Da
LogP (Crippen) 3.40
H-bond donors 1
H-bond acceptors 2
TPSA 33.12 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.00
Formula C₅HCl₄NO

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 33.1
  • −1 ≤ LogP ≤ 5 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.9
  • LogP ≤ 5 3.40
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 33.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1c(Cl)c(Cl)nc(Cl)c1Cl
InChI 
InChI=1S/C5HCl4NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)
InChIKey 
RURNAQBVEXFRFC-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
PCI
Homolog
P52679

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_04642.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 47

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)