Ligand profile

CHEMBL361449

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₁H₃₈N₄O₅
pchembl 7.92 ~12.0 nM
Mol. weight 426.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL361449
UniProt (similar protein)
Q9JN24
pchembl
7.920 (~12.0 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.56 Da
LogP (Crippen) 1.49
H-bond donors 4
H-bond acceptors 5
TPSA 127.84 Ų
Rotatable bonds 8
Aromatic rings 0 / 1
Heavy atoms 30
Fraction sp³ C 0.81
Formula C₂₁H₃₈N₄O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 127.8
  • −1 ≤ LogP ≤ 5 1.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.6
  • LogP ≤ 5 1.49
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 127.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
InChI 
InChI=1S/C21H38N4O5/c1-17(27)22-13-10-8-12-19-21(29)23-14-9-6-4-2-3-5-7-11-18(20(28)24-19)15-25(30)16-26/h16,18-19,30H,2-15H2,1H3,(H,22,27)(H,23,29)(H,24,28)/t18-,19+/m1/s1
InChIKey 
NKJYIBRDRYQXFN-MOPGFXCFSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF01327

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_3786.

PDB 12

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)