Ligand profile

ZINC3670768

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q3Y316 Formula C₂₂H₁₈N₂O₄
Tanimoto 0.62
Mol. weight 374.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3670768
UniProt (similar protein)
Q3Y316
Tanimoto
0.621
Target protein
VK055_1045

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.40 Da
LogP (Crippen) 3.48
H-bond donors 3
H-bond acceptors 3
TPSA 95.50 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.05
Formula C₂₂H₁₈N₂O₄

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 95.5
  • −1 ≤ LogP ≤ 5 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.4
  • LogP ≤ 5 3.48
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChI 
InChI=1S/C22H18N2O4/c25-20(23-17-11-13-18(14-12-17)24-21(26)22(27)28)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(H,23,25)(H,24,26)(H,27,28)
InChIKey 
KGBJSCHPAYBBOE-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
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)