Ligand profile

ZINC5955757

Virtual-screening candidate from ZINC.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₁₉H₁₆O₃
Tanimoto 0.85
Mol. weight 292.33 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5955757
UniProt (similar protein)
P16232
Tanimoto
0.846
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 292.33 Da
LogP (Crippen) 3.93
H-bond donors 2
H-bond acceptors 3
TPSA 57.53 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.11
Formula C₁₉H₁₆O₃

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 57.5
  • −1 ≤ LogP ≤ 5 3.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 292.3
  • LogP ≤ 5 3.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 57.5
PAINS Alert

Matches PAINS filter: ene_one_ene_A(57). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1/C(=C/c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1
InChI 
InChI=1S/C19H16O3/c20-17-7-1-13(2-8-17)11-15-5-6-16(19(15)22)12-14-3-9-18(21)10-4-14/h1-4,7-12,20-21H,5-6H2/b15-11+,16-12+
InChIKey 
YSEMBYWAAKOCKW-JOBJLJCHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL482409
Homolog
P16232

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_04562.

PDB 2

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)