Ligand profile

ZINC24246

Virtual-screening candidate from ZINC.

Bound to: KP13_00107 — 4-hydroxybenzoate transporter

Via homolog UniProt P0A0J7 Formula C₁₄H₁₀N₂O₂
Tanimoto 1.00
Mol. weight 238.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC24246
UniProt (similar protein)
P0A0J7
Tanimoto
1.000
Target protein
KP13_00107

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.25 Da
LogP (Crippen) 3.74
H-bond donors 1
H-bond acceptors 2
TPSA 58.93 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₄H₁₀N₂O₂

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 58.9
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.2
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 58.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1
InChI 
InChI=1S/C14H10N2O2/c17-16(18)12-6-7-13-11(8-12)9-14(15-13)10-4-2-1-3-5-10/h1-9,15H
InChIKey 
UNJRQDPTLDVHOR-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
CHEMBL469266
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_00107.

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)