Ligand profile

ZINC173169

Virtual-screening candidate from ZINC.

Bound to: KP13_31616 — MarR family transcriptional regulator

Via homolog UniProt O26413 Formula C₁₄H₁₀O₆S
Tanimoto 0.52
Mol. weight 306.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC173169
UniProt (similar protein)
O26413
Tanimoto
0.520
Target protein
KP13_31616

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.30 Da
LogP (Crippen) 1.92
H-bond donors 2
H-bond acceptors 4
TPSA 108.74 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₄H₁₀O₆S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 108.7
  • −1 ≤ LogP ≤ 5 1.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.3
  • LogP ≤ 5 1.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 108.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
InChI 
InChI=1S/C14H10O6S/c15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey 
AOFRNZNXMCOXHP-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
SAL
Homolog
O26413

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_31616.

PDB 2

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)