Ligand profile

ZINC104106811

Virtual-screening candidate from ZINC.

Bound to: KP13_04685 — hypothetical protein

Via homolog UniProt Q45075 Formula C₁₂H₈O₃
Tanimoto 0.52
Mol. weight 200.19 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104106811
UniProt (similar protein)
Q45075
Tanimoto
0.522
Target protein
KP13_04685

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.19 Da
LogP (Crippen) 1.66
H-bond donors 1
H-bond acceptors 3
TPSA 54.37 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₂H₈O₃

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 54.4
  • −1 ≤ LogP ≤ 5 1.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.2
  • LogP ≤ 5 1.66
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 54.4
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=C(c2ccccc2)C(=O)C=C1O
InChI 
InChI=1S/C12H8O3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7,15H
InChIKey 
HWETVAMORRXQRB-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
1WG
Homolog
Q45075

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_04685.

PDB 1

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

Ligand PDB entry