Ligand profile

ZINC39973

Virtual-screening candidate from ZINC.

Bound to: KP13_00107 — 4-hydroxybenzoate transporter

Via homolog UniProt P0A0J7 Formula C₁₀H₇FN₂OS
Tanimoto 1.00
Mol. weight 222.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39973
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 222.24 Da
LogP (Crippen) 1.17
H-bond donors 2
H-bond acceptors 2
TPSA 41.13 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₀H₇FN₂OS

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 41.1
  • −1 ≤ LogP ≤ 5 1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 222.2
  • LogP ≤ 5 1.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 41.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=S)N/C1=C/c1ccc(F)cc1
InChI 
InChI=1S/C10H7FN2OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)/b8-5+
InChIKey 
ISEWJUFUPBFYNZ-VMPITWQZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4764996
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)