Ligand profile

ZINC553173

Virtual-screening candidate from ZINC.

Bound to: KP13_31616 — MarR family transcriptional regulator

Via homolog UniProt O26413 Formula C₁₈H₁₈N₂O₄
Tanimoto 0.56
Mol. weight 326.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC553173
UniProt (similar protein)
O26413
Tanimoto
0.560
Target protein
KP13_31616

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.35 Da
LogP (Crippen) 1.70
H-bond donors 2
H-bond acceptors 4
TPSA 81.08 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.22
Formula C₁₈H₁₈N₂O₄

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 81.1
  • −1 ≤ LogP ≤ 5 1.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.4
  • LogP ≤ 5 1.70
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 81.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccccc1O)N1CCN(C(=O)c2ccccc2O)CC1
InChI 
InChI=1S/C18H18N2O4/c21-15-7-3-1-5-13(15)17(23)19-9-11-20(12-10-19)18(24)14-6-2-4-8-16(14)22/h1-8,21-22H,9-12H2
InChIKey 
OWMXJOOQEICNFJ-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)