Ligand profile

ZINC3954254

Virtual-screening candidate from ZINC.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P16083 Formula C₁₈H₁₅N₃O
Tanimoto 1.00
Mol. weight 289.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3954254
UniProt (similar protein)
P16083
Tanimoto
1.000
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 289.34 Da
LogP (Crippen) 4.52
H-bond donors 0
H-bond acceptors 3
TPSA 45.56 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₈H₁₅N₃O

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 45.6
  • −1 ≤ LogP ≤ 5 4.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 289.3
  • LogP ≤ 5 4.52
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 45.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(N=O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChI 
InChI=1S/C18H15N3O/c1-21(20-22)16-10-7-14(8-11-16)6-9-15-12-13-19-18-5-3-2-4-17(15)18/h2-13H,1H3/b9-6+
InChIKey 
IJOCQJGYYDLLAT-RMKNXTFCSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1896298
Homolog
P16083

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_2684.

PDB 60

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)