Ligand profile

ZINC1712532

Virtual-screening candidate from ZINC.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₁₈H₁₄N₆
Tanimoto 0.86
Mol. weight 314.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1712532
UniProt (similar protein)
Q581W1
Tanimoto
0.862
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.35 Da
LogP (Crippen) 2.92
H-bond donors 2
H-bond acceptors 6
TPSA 103.60 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.00
Formula C₁₈H₁₄N₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 103.6
  • −1 ≤ LogP ≤ 5 2.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.4
  • LogP ≤ 5 2.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 103.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChI 
InChI=1S/C18H14N6/c19-16-15-17(24-18(20)23-16)22-14(12-9-5-2-6-10-12)13(21-15)11-7-3-1-4-8-11/h1-10H,(H4,19,20,22,23,24)
InChIKey 
DDZJPETYMUJLIW-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
DX2
Homolog
Q581W1

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_0984.

PDB 93

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 35

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)