Ligand profile

ZINC253495220

Virtual-screening candidate from ZINC.

Bound to: VK055_2384 — methionine aminopeptidase, type I

Via homolog UniProt P53582 Formula C₁₉H₁₈ClN₃
Tanimoto 0.77
Mol. weight 323.83 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC253495220
UniProt (similar protein)
P53582
Tanimoto
0.767
Target protein
VK055_2384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 323.83 Da
LogP (Crippen) 4.94
H-bond donors 0
H-bond acceptors 3
TPSA 29.02 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 23
Fraction sp³ C 0.26
Formula C₁₉H₁₈ClN₃

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 29.0
  • −1 ≤ LogP ≤ 5 4.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 323.8
  • LogP ≤ 5 4.94
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 29.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Clc1ccc2nc(-c3ccccn3)cc(N3CCCCC3)c2c1
InChI 
InChI=1S/C19H18ClN3/c20-14-7-8-16-15(12-14)19(23-10-4-1-5-11-23)13-18(22-16)17-6-2-3-9-21-17/h2-3,6-9,12-13H,1,4-5,10-11H2
InChIKey 
MGPOLGHDYUTNLP-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
CHEMBL2375614
Homolog
P53582

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)