Ligand profile

ZINC59842894

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P49327 Formula C₁₈H₁₆N₂O₂
Tanimoto 0.73
Mol. weight 292.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC59842894
UniProt (similar protein)
P49327
Tanimoto
0.729
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 292.34 Da
LogP (Crippen) 3.73
H-bond donors 0
H-bond acceptors 3
TPSA 46.34 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 22
Fraction sp³ C 0.22
Formula C₁₈H₁₆N₂O₂

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 46.3
  • −1 ≤ LogP ≤ 5 3.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 292.3
  • LogP ≤ 5 3.73
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 46.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCCC1
InChI 
InChI=1S/C18H16N2O2/c21-18(20-11-3-4-12-20)14-9-7-13(8-10-14)17-19-15-5-1-2-6-16(15)22-17/h1-2,5-10H,3-4,11-12H2
InChIKey 
MCZBKOVRJQWOGV-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)