Ligand profile

ZINC2488915

Virtual-screening candidate from ZINC.

Bound to: VK055_2855 — 3'(2'),5'-bisphosphate nucleotidase

Via homolog UniProt P97697 Formula C₂₂H₁₈N₄O₂
Tanimoto 1.00
Mol. weight 370.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2488915
UniProt (similar protein)
P97697
Tanimoto
1.000
Target protein
VK055_2855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 370.41 Da
LogP (Crippen) 3.01
H-bond donors 0
H-bond acceptors 6
TPSA 61.30 Ų
Rotatable bonds 1
Aromatic rings 5 / 5
Heavy atoms 28
Fraction sp³ C 0.14
Formula C₂₂H₁₈N₄O₂

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 61.3
  • −1 ≤ LogP ≤ 5 3.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 370.4
  • LogP ≤ 5 3.01
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 61.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cnc4ccccc4n23)c1
InChI 
InChI=1S/C22H18N4O2/c1-13-7-6-8-14(11-13)19-18-20(24(2)22(28)25(3)21(18)27)17-12-23-15-9-4-5-10-16(15)26(17)19/h4-12H,1-3H3
InChIKey 
SVOYGXCOZKYZRH-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
CHEMBL1553602
Homolog
P97697

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_2855.

PDB 4

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)