Ligand profile

CHEMBL221848

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02775 — Cystathionine beta-lyase metC

Via homolog UniProt P06721 Formula C₁₀H₁₀F₃N₃O₃
pchembl 6.19 ~645.7 nM
Mol. weight 277.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL221848
UniProt (similar protein)
P06721
pchembl
6.190 (~645.7 nM)
Target protein
KP13_02775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 277.20 Da
LogP (Crippen) -0.17
H-bond donors 3
H-bond acceptors 4
TPSA 93.45 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.20
Formula C₁₀H₁₀F₃N₃O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 93.4
  • −1 ≤ LogP ≤ 5 -0.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 277.2
  • LogP ≤ 5 -0.17
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 93.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(F)cc(C(=O)NCC(=O)NN)c(F)c1F
InChI 
InChI=1S/C10H10F3N3O3/c1-19-9-5(11)2-4(7(12)8(9)13)10(18)15-3-6(17)16-14/h2H,3,14H2,1H3,(H,15,18)(H,16,17)
InChIKey 
SMWQYEIUQZLZKS-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)