Ligand profile

ZINC1635785

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P52679 Formula C₆H₅Cl₂NO₃S
Tanimoto 0.52
Mol. weight 242.08 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1635785
UniProt (similar protein)
P52679
Tanimoto
0.520
Target protein
KP13_04642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.08 Da
LogP (Crippen) 1.35
H-bond donors 2
H-bond acceptors 3
TPSA 80.39 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.00
Formula C₆H₅Cl₂NO₃S

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 80.4
  • −1 ≤ LogP ≤ 5 1.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.1
  • LogP ≤ 5 1.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 80.4
PAINS Alert

Matches PAINS filter: sulfonamide_A(43). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChI 
InChI=1S/C6H5Cl2NO3S/c7-3-1-4(8)6(10)5(2-3)13(9,11)12/h1-2,10H,(H2,9,11,12)
InChIKey 
ZJLNEJARVJZSHY-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
T6C
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)