Ligand profile

FDB

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0984 — hypothetical protein

Via homolog PDB 4clr UniProt O76290 Formula C₇H₈N₄O
Mol. weight 164.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FDB
PDB
4clr
UniProt (similar protein)
O76290
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 164.17 Da
LogP (Crippen) 0.14
H-bond donors 3
H-bond acceptors 3
TPSA 87.56 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 12
Fraction sp³ C 0.14
Formula C₇H₈N₄O

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 87.6
  • −1 ≤ LogP ≤ 5 0.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 164.2
  • LogP ≤ 5 0.14
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 87.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c[nH]c2c1C(=O)NC(=N2)N
InChI 
InChI=1S/C7H8N4O/c1-3-2-9-5-4(3)6(12)11-7(8)10-5/h2H,1H3,(H4,8,9,10,11,12)
InChIKey 
AYVRAXSWHNOEEQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF13561

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 92

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)