Ligand profile

ZINC13306865

Virtual-screening candidate from ZINC.

Bound to: KP13_01962 — Glutathione-regulated potassium-efflux system ancillary protein kefF

Via homolog UniProt P15559 Formula C₁₄H₈O₄
Tanimoto 1.00
Mol. weight 240.21 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13306865
UniProt (similar protein)
P15559
Tanimoto
1.000
Target protein
KP13_01962

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.21 Da
LogP (Crippen) 2.26
H-bond donors 0
H-bond acceptors 4
TPSA 64.35 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.07
Formula C₁₄H₈O₄

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 64.3
  • −1 ≤ LogP ≤ 5 2.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.2
  • LogP ≤ 5 2.26
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 64.3
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 
CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChI 
InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3
InChIKey 
DPHUWDIXHNQOSY-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
CHEMBL64130
Homolog
P15559

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_01962.

PDB 61

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)