Ligand profile

ZINC59842900

Virtual-screening candidate from ZINC.

Bound to: VK055_1250 — NAD(P)H quinone oxidoreductase, PIG3 family protein

Via homolog UniProt P49327 Formula C₁₉H₁₉N₃O₂
Tanimoto 0.73
Mol. weight 321.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC59842900
UniProt (similar protein)
P49327
Tanimoto
0.735
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.38 Da
LogP (Crippen) 2.88
H-bond donors 0
H-bond acceptors 4
TPSA 49.58 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 24
Fraction sp³ C 0.26
Formula C₁₉H₁₉N₃O₂

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 49.6
  • −1 ≤ LogP ≤ 5 2.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 321.4
  • LogP ≤ 5 2.88
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 49.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN(C(=O)c2ccc(-c3nc4ccccc4o3)cc2)CC1
InChI 
InChI=1S/C19H19N3O2/c1-21-10-12-22(13-11-21)19(23)15-8-6-14(7-9-15)18-20-16-4-2-3-5-17(16)24-18/h2-9H,10-13H2,1H3
InChIKey 
YRDCXQQFVMJDHV-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
KUA
Homolog
P49327

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_1250.

PDB 15

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

Ligand PDB entry

ChEMBL 100

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)