Ligand profile

CHEMBL141664

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00107 — 4-hydroxybenzoate transporter

Via homolog UniProt P0A0J7 Formula C₂₀H₂₀O₄
Mol. weight 324.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL141664
UniProt (similar protein)
P0A0J7
Target protein
KP13_00107

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.38 Da
LogP (Crippen) 4.16
H-bond donors 0
H-bond acceptors 4
TPSA 44.76 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.15
Formula C₂₀H₂₀O₄

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 44.8
  • −1 ≤ LogP ≤ 5 4.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.4
  • LogP ≤ 5 4.16
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 44.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCOc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1
InChI 
InChI=1S/C20H20O4/c1-4-14-24-17-11-8-15(9-12-17)18(21)13-10-16-6-5-7-19(22-2)20(16)23-3/h4-13H,1,14H2,2-3H3/b13-10+
InChIKey 
WFZFOOZDNOYRJR-JLHYYAGUSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF07690

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_00107.

ChEMBL 99

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)