Ligand profile

ZINC2242934

Virtual-screening candidate from ZINC.

Bound to: VK055_2233 — D-alanine-D-alanine ligase A

Via homolog UniProt Q5HEB7 Formula C₁₂H₁₄F₃NO
Tanimoto 0.70
Mol. weight 245.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2242934
UniProt (similar protein)
Q5HEB7
Tanimoto
0.697
Target protein
VK055_2233

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.24 Da
LogP (Crippen) 3.69
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.42
Formula C₁₂H₁₄F₃NO

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 29.1
  • −1 ≤ LogP ≤ 5 3.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.2
  • LogP ≤ 5 3.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChI 
InChI=1S/C12H14F3NO/c1-11(2,3)10(17)16-9-6-4-8(5-7-9)12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKey 
ZYJDCZQBRUWWOU-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
G1L
Homolog
Q5HEB7

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_2233.

PDB 4

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)