Ligand profile

ZINC2053493017

Virtual-screening candidate from ZINC.

Bound to: VK055_4032 — flavodoxin-like fold family protein

Via homolog UniProt P16083 Formula C₁₉H₁₈N₂
Tanimoto 0.74
Mol. weight 274.37 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2053493017
UniProt (similar protein)
P16083
Tanimoto
0.738
Target protein
VK055_4032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.37 Da
LogP (Crippen) 4.47
H-bond donors 0
H-bond acceptors 2
TPSA 16.13 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.11
Formula C₁₉H₁₈N₂

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 16.1
  • −1 ≤ LogP ≤ 5 4.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.4
  • LogP ≤ 5 4.47
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 16.1
PAINS Alert

Matches PAINS filter: anil_di_alk_B(251). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1ccc(C=Cc2ccnc3ccccc23)cc1
InChI 
InChI=1S/C19H18N2/c1-21(2)17-11-8-15(9-12-17)7-10-16-13-14-20-19-6-4-3-5-18(16)19/h3-14H,1-2H3
InChIKey 
CIXDQQGMRYRUQA-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
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_4032.

PDB 38

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)