Ligand profile

ZINC5557457

Virtual-screening candidate from ZINC.

Bound to: KP13_05217 — Methionine aminopeptidase

Via homolog UniProt P53582 Formula C₁₈H₁₉N₅
Tanimoto 0.76
Mol. weight 305.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5557457
UniProt (similar protein)
P53582
Tanimoto
0.756
Target protein
KP13_05217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.39 Da
LogP (Crippen) 2.44
H-bond donors 0
H-bond acceptors 5
TPSA 45.15 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 23
Fraction sp³ C 0.28
Formula C₁₈H₁₉N₅

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 45.2
  • −1 ≤ LogP ≤ 5 2.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 305.4
  • LogP ≤ 5 2.44
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 45.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN(c2nc(-c3ccccn3)nc3ccccc23)CC1
InChI 
InChI=1S/C18H19N5/c1-22-10-12-23(13-11-22)18-14-6-2-3-7-15(14)20-17(21-18)16-8-4-5-9-19-16/h2-9H,10-13H2,1H3
InChIKey 
NIVKYFMSODCHBA-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
CHEMBL2375613
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 KP13_05217.

PDB 38

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)