Ligand profile

ZINC253389

Virtual-screening candidate from ZINC.

Bound to: VK055_2384 — methionine aminopeptidase, type I

Via homolog UniProt P0AE18 Formula C₁₀H₇FN₂OS
Tanimoto 0.77
Mol. weight 222.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC253389
UniProt (similar protein)
P0AE18
Tanimoto
0.767
Target protein
VK055_2384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 222.24 Da
LogP (Crippen) 2.53
H-bond donors 1
H-bond acceptors 3
TPSA 41.99 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₀H₇FN₂OS

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 42.0
  • −1 ≤ LogP ≤ 5 2.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 222.2
  • LogP ≤ 5 2.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 42.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1nccs1)c1ccccc1F
InChI 
InChI=1S/C10H7FN2OS/c11-8-4-2-1-3-7(8)9(14)13-10-12-5-6-15-10/h1-6H,(H,12,13,14)
InChIKey 
PPEREJLLBYEIRE-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL313915
Homolog
P0AE18

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_2384.

PDB 46

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)