Ligand profile

CHEMBL219268

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02775 — Cystathionine beta-lyase metC

Via homolog UniProt P06721 Formula C₁₀H₁₀F₃N₃O₂
pchembl 7.10 ~79.4 nM
Mol. weight 261.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL219268
UniProt (similar protein)
P06721
pchembl
7.100 (~79.4 nM)
Target protein
KP13_02775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.20 Da
LogP (Crippen) 0.43
H-bond donors 3
H-bond acceptors 3
TPSA 84.22 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.20
Formula C₁₀H₁₀F₃N₃O₂

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 84.2
  • −1 ≤ LogP ≤ 5 0.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.2
  • LogP ≤ 5 0.43
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 84.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NNC(=O)CNC(=O)c1ccccc1C(F)(F)F
InChI 
InChI=1S/C10H10F3N3O2/c11-10(12,13)7-4-2-1-3-6(7)9(18)15-5-8(17)16-14/h1-4H,5,14H2,(H,15,18)(H,16,17)
InChIKey 
WUBIJSKYXHYREU-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
Binding sites
PF01053

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_02775.

PDB 17

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

Ligand PDB entry

ChEMBL 3

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)