Ligand profile

ZINC2437654

Virtual-screening candidate from ZINC.

Bound to: KP13_05217 — Methionine aminopeptidase

Via homolog UniProt P53582 Formula C₁₉H₂₀N₄
Tanimoto 1.00
Mol. weight 304.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2437654
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 304.40 Da
LogP (Crippen) 4.07
H-bond donors 0
H-bond acceptors 4
TPSA 41.91 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 23
Fraction sp³ C 0.32
Formula C₁₉H₂₀N₄

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 41.9
  • −1 ≤ LogP ≤ 5 4.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.4
  • LogP ≤ 5 4.07
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 41.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)nc1
InChI 
InChI=1S/C19H20N4/c1-2-8-14-23(13-7-1)19-15-9-3-4-10-16(15)21-18(22-19)17-11-5-6-12-20-17/h3-6,9-12H,1-2,7-8,13-14H2
InChIKey 
GDFHWMRKPNTHRO-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)