Ligand profile

ZINC21989078

Virtual-screening candidate from ZINC.

Bound to: VK055_1442 — pyrimidine utilization protein D

Via homolog UniProt P96084 Formula C₁₈H₂₄N₂O
Tanimoto 0.67
Mol. weight 284.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21989078
UniProt (similar protein)
P96084
Tanimoto
0.667
Target protein
VK055_1442

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.40 Da
LogP (Crippen) 1.88
H-bond donors 3
H-bond acceptors 3
TPSA 72.27 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.33
Formula C₁₈H₂₄N₂O

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 72.3
  • −1 ≤ LogP ≤ 5 1.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.4
  • LogP ≤ 5 1.88
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 72.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChI 
InChI=1S/C18H24N2O/c19-16(11-14-7-3-1-4-8-14)13-18(21)17(20)12-15-9-5-2-6-10-15/h1-10,16-18,21H,11-13,19-20H2/t16-,17-,18-/m0/s1
InChIKey 
BIZHLXOOWGXFLC-BZSNNMDCSA-N

Provenance

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

Method
LigQ nearest_k
Query
PHK
Homolog
P96084

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_1442.

PDB 5

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)