Ligand profile

FZ1

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2384 — methionine aminopeptidase, type I

Via homolog PDB 4iu6 UniProt P53582 Formula C₂₄H₂₃N₅O
Mol. weight 397.48 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
FZ1
PDB
4iu6
UniProt (similar protein)
P53582
Target protein
VK055_2384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 397.48 Da
LogP (Crippen) 4.03
H-bond donors 0
H-bond acceptors 6
TPSA 54.38 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 30
Fraction sp³ C 0.21
Formula C₂₄H₂₃N₅O

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 54.4
  • −1 ≤ LogP ≤ 5 4.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 397.5
  • LogP ≤ 5 4.03
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 54.4
PAINS Alert

Matches PAINS filter: anil_di_alk_C(246). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(cc1)N2CCN(CC2)c3c4ccccc4nc(n3)c5ccccn5
InChI 
InChI=1S/C24H23N5O/c1-30-19-11-9-18(10-12-19)28-14-16-29(17-15-28)24-20-6-2-3-7-21(20)26-23(27-24)22-8-4-5-13-25-22/h2-13H,14-17H2,1H3
InChIKey 
BNLATJNUBANGFF-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00557

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2384.

PDB 45

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)