Ligand profile

ZINC19912922

Virtual-screening candidate from ZINC.

Bound to: VK055_2384 — methionine aminopeptidase, type I

Via homolog UniProt P53582 Formula C₁₈H₁₇N₃
Tanimoto 0.97
Mol. weight 275.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19912922
UniProt (similar protein)
P53582
Tanimoto
0.972
Target protein
VK055_2384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 275.35 Da
LogP (Crippen) 3.90
H-bond donors 0
H-bond acceptors 3
TPSA 29.02 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 21
Fraction sp³ C 0.22
Formula C₁₈H₁₇N₃

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 3.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 275.4
  • LogP ≤ 5 3.90
  • 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 
c1ccc(-c2cc(N3CCCC3)c3ccccc3n2)nc1
InChI 
InChI=1S/C18H17N3/c1-2-8-15-14(7-1)18(21-11-5-6-12-21)13-17(20-15)16-9-3-4-10-19-16/h1-4,7-10,13H,5-6,11-12H2
InChIKey 
XRIMFSNDQQKFRO-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)