Ligand profile

ZINC2884493

Virtual-screening candidate from ZINC.

Bound to: VK055_0773 — cystathionine beta-lyase

Via homolog UniProt P06721 Formula C₁₇H₁₅F₃N₂O₂
Tanimoto 0.59
Mol. weight 336.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2884493
UniProt (similar protein)
P06721
Tanimoto
0.591
Target protein
VK055_0773

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.31 Da
LogP (Crippen) 3.38
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.18
Formula C₁₇H₁₅F₃N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 3.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.3
  • LogP ≤ 5 3.38
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccccc1C(=O)NCC(=O)Nc1ccccc1C(F)(F)F
InChI 
InChI=1S/C17H15F3N2O2/c1-11-6-2-3-7-12(11)16(24)21-10-15(23)22-14-9-5-4-8-13(14)17(18,19)20/h2-9H,10H2,1H3,(H,21,24)(H,22,23)
InChIKey 
GGGKYDLPBDMVTQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL219268
Homolog
P06721

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0773.

PDB 12

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

Ligand PDB entry

ChEMBL 6

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)