Ligand profile

ZINC532702

Virtual-screening candidate from ZINC.

Bound to: KP13_05217 — Methionine aminopeptidase

Via homolog UniProt P53582 Formula C₂₁H₁₈N₄
Tanimoto 1.00
Mol. weight 326.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC532702
UniProt (similar protein)
P53582
Tanimoto
1.000
Target protein
KP13_05217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.40 Da
LogP (Crippen) 4.35
H-bond donors 1
H-bond acceptors 4
TPSA 50.70 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.10
Formula C₂₁H₁₈N₄

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 50.7
  • −1 ≤ LogP ≤ 5 4.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.4
  • LogP ≤ 5 4.35
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 50.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(CCNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChI 
InChI=1S/C21H18N4/c1-2-8-16(9-3-1)13-15-23-20-17-10-4-5-11-18(17)24-21(25-20)19-12-6-7-14-22-19/h1-12,14H,13,15H2,(H,23,24,25)
InChIKey 
FIBATSPGNRZQTN-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
CHEMBL1518085
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)