Ligand profile

ZINC100341550

Virtual-screening candidate from ZINC.

Bound to: VK055_1045 — putative 2-dehydropantoate 2-reductase

Via homolog UniProt Q3Y316 Formula C₁₄H₁₂ClN₃O
Tanimoto 0.55
Mol. weight 273.72 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100341550
UniProt (similar protein)
Q3Y316
Tanimoto
0.552
Target protein
VK055_1045

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 273.72 Da
LogP (Crippen) 3.29
H-bond donors 2
H-bond acceptors 3
TPSA 53.49 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₄H₁₂ClN₃O

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 53.5
  • −1 ≤ LogP ≤ 5 3.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 273.7
  • LogP ≤ 5 3.29
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 53.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1)/C(Cl)=N/Nc1ccccc1
InChI 
InChI=1S/C14H12ClN3O/c15-13(18-17-12-9-5-2-6-10-12)14(19)16-11-7-3-1-4-8-11/h1-10,17H,(H,16,19)/b18-13-
InChIKey 
PUKSXDOBWDDAGI-AQTBWJFISA-N

Provenance

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

Method
LigQ nearest_k
Query
AOT
Homolog
Q3Y316

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_1045.

PDB 1

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)