Ligand profile

F37

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

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog PDB 4buy UniProt Q9H2K2 Formula C₁₈H₁₄N₄O₃
Mol. weight 334.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F37
PDB
4buy
UniProt (similar protein)
Q9H2K2
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.34 Da
LogP (Crippen) 1.64
H-bond donors 3
H-bond acceptors 4
TPSA 103.95 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.11
Formula C₁₈H₁₄N₄O₃

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 103.9
  • −1 ≤ LogP ≤ 5 1.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.3
  • LogP ≤ 5 1.64
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 103.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@]1(C(=O)NC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
InChI 
InChI=1S/C18H14N4O3/c1-18(16(24)21-17(25)22-18)11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(23)20-14/h2-9H,1H3,(H,19,20,23)(H2,21,22,24,25)/t18-/m0/s1
InChIKey 
SBPOIJPCJCMVPV-SFHVURJKSA-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
PF00644

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_3566.

PDB 124

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 50

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

Compound Similarity (Tanimoto)