Ligand profile

ZINC253495234

Virtual-screening candidate from ZINC.

Bound to: KP13_05217 — Methionine aminopeptidase

Via homolog UniProt P53582 Formula C₁₈H₁₆ClN₃
Tanimoto 0.74
Mol. weight 309.80 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC253495234
UniProt (similar protein)
P53582
Tanimoto
0.744
Target protein
KP13_05217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 309.80 Da
LogP (Crippen) 4.55
H-bond donors 0
H-bond acceptors 3
TPSA 29.02 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 22
Fraction sp³ C 0.22
Formula C₁₈H₁₆ClN₃

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 4.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 309.8
  • LogP ≤ 5 4.55
  • 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(N3CCCC3)c2c1
InChI 
InChI=1S/C18H16ClN3/c19-13-6-7-15-14(11-13)18(22-9-3-4-10-22)12-17(21-15)16-5-1-2-8-20-16/h1-2,5-8,11-12H,3-4,9-10H2
InChIKey 
ODTFDNIGJGANKD-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 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)