Ligand profile

ZINC4552271

Virtual-screening candidate from ZINC.

Bound to: VK055_1961 — serine 3-dehydrogenase

Via homolog UniProt Q9BY49 Formula C₆H₃Cl₃N₄
Tanimoto 0.53
Mol. weight 237.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4552271
UniProt (similar protein)
Q9BY49
Tanimoto
0.533
Target protein
VK055_1961

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.48 Da
LogP (Crippen) 2.18
H-bond donors 1
H-bond acceptors 3
TPSA 54.46 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 13
Fraction sp³ C 0.17
Formula C₆H₃Cl₃N₄

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 54.5
  • −1 ≤ LogP ≤ 5 2.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.5
  • LogP ≤ 5 2.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 54.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
ClC(Cl)(Cl)c1ncnc2[nH]cnc12
InChI 
InChI=1S/C6H3Cl3N4/c7-6(8,9)4-3-5(12-1-10-3)13-2-11-4/h1-2H,(H,10,11,12,13)
InChIKey 
PWLQDYWMGIRUQA-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
ADE
Homolog
Q9BY49

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_1961.

PDB 4

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

Ligand PDB entry

ChEMBL 48

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)