Ligand profile

ZINC2234510

Virtual-screening candidate from ZINC.

Bound to: KP13_05217 — Methionine aminopeptidase

Via homolog UniProt P53582 Formula C₂₃H₂₁N₅
Tanimoto 0.80
Mol. weight 367.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2234510
UniProt (similar protein)
P53582
Tanimoto
0.795
Target protein
KP13_05217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 367.46 Da
LogP (Crippen) 4.02
H-bond donors 0
H-bond acceptors 5
TPSA 45.15 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 28
Fraction sp³ C 0.17
Formula C₂₃H₂₁N₅

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 4.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 367.5
  • LogP ≤ 5 4.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 45.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChI 
InChI=1S/C23H21N5/c1-2-8-18(9-3-1)27-14-16-28(17-15-27)23-19-10-4-5-11-20(19)25-22(26-23)21-12-6-7-13-24-21/h1-13H,14-17H2
InChIKey 
DAWVEGMCMLEXJM-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
FZ1
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)