Ligand profile

ZINC8322506

Virtual-screening candidate from ZINC.

Bound to: KP13_03698 — Inner membrane transport protein

Via homolog UniProt P0A0J7 Formula C₁₈H₁₈O₃
Tanimoto 0.80
Mol. weight 282.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8322506
UniProt (similar protein)
P0A0J7
Tanimoto
0.805
Target protein
KP13_03698

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.34 Da
LogP (Crippen) 3.91
H-bond donors 0
H-bond acceptors 3
TPSA 35.53 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.17
Formula C₁₈H₁₈O₃

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 35.5
  • −1 ≤ LogP ≤ 5 3.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.3
  • LogP ≤ 5 3.91
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 35.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(/C=C/C(=O)c2ccccc2C)c(OC)c1
InChI 
InChI=1S/C18H18O3/c1-13-6-4-5-7-16(13)17(19)11-9-14-8-10-15(20-2)12-18(14)21-3/h4-12H,1-3H3/b11-9+
InChIKey 
ATKDLTIJTXLGOY-PKNBQFBNSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL144721
Homolog
P0A0J7

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_03698.

ChEMBL 85

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)