Ligand profile

CHEMBL4168026

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00002 — putative transport protein hsrA

Via homolog UniProt A0R5K5 Formula C₁₂H₆F₂N₂O
Mol. weight 232.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4168026
UniProt (similar protein)
A0R5K5
Target protein
KP13_00002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.19 Da
LogP (Crippen) 2.13
H-bond donors 0
H-bond acceptors 3
TPSA 34.37 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₂H₆F₂N₂O

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 34.4
  • −1 ≤ LogP ≤ 5 2.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.2
  • LogP ≤ 5 2.13
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 34.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2ccccc2nc2c(F)cc(F)cn12
InChI 
InChI=1S/C12H6F2N2O/c13-7-5-9(14)11-15-10-4-2-1-3-8(10)12(17)16(11)6-7/h1-6H
InChIKey 
MAFVLKCFIPVRJX-UHFFFAOYSA-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_00002.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 22

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)