Ligand profile

ZINC12648295

Virtual-screening candidate from ZINC.

Bound to: KP13_00107 — 4-hydroxybenzoate transporter

Via homolog UniProt P0A0J7 Formula C₂₅H₂₄FNO₃
Tanimoto 0.94
Mol. weight 405.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12648295
UniProt (similar protein)
P0A0J7
Tanimoto
0.936
Target protein
KP13_00107

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.47 Da
LogP (Crippen) 4.99
H-bond donors 1
H-bond acceptors 4
TPSA 39.72 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 30
Fraction sp³ C 0.28
Formula C₂₅H₂₄FNO₃

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 39.7
  • −1 ≤ LogP ≤ 5 4.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 405.5
  • LogP ≤ 5 4.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 39.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Fc1ccc(-c2ccc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO4)cc2)cc1
InChI 
InChI=1S/C25H24FNO3/c26-21-7-5-18(6-8-21)17-1-3-19(4-2-17)23-11-12-27-14-20(23)15-28-22-9-10-24-25(13-22)30-16-29-24/h1-10,13,20,23,27H,11-12,14-16H2/t20-,23-/m0/s1
InChIKey 
KGCNJTDZPZEYEM-REWPJTCUSA-N

Provenance

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

Method
LigQ nearest_k
Query
8PR
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)