Ligand profile

ZINC309207

Virtual-screening candidate from ZINC.

Bound to: VK055_4636 — inositol monophosphatase, putative mRNA turnover protein

Via homolog UniProt P97697 Formula C₁₇H₁₄N₄
Tanimoto 1.00
Mol. weight 274.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC309207
UniProt (similar protein)
P97697
Tanimoto
1.000
Target protein
VK055_4636

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.33 Da
LogP (Crippen) 3.56
H-bond donors 0
H-bond acceptors 4
TPSA 43.08 Ų
Rotatable bonds 1
Aromatic rings 4 / 4
Heavy atoms 21
Fraction sp³ C 0.12
Formula C₁₇H₁₄N₄

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 43.1
  • −1 ≤ LogP ≤ 5 3.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.3
  • LogP ≤ 5 3.56
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 43.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(-c2nc3ccccc3n3c(C)nnc23)cc1
InChI 
InChI=1S/C17H14N4/c1-11-7-9-13(10-8-11)16-17-20-19-12(2)21(17)15-6-4-3-5-14(15)18-16/h3-10H,1-2H3
InChIKey 
TTWMTXRHJUBVGC-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
CHEMBL1490928
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_4636.

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)