Ligand profile

CHEMBL360609

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₀H₃₂N₄O₄
pchembl 7.64 ~22.9 nM
Mol. weight 392.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL360609
UniProt (similar protein)
Q9JN24
pchembl
7.640 (~22.9 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 392.50 Da
LogP (Crippen) 1.89
H-bond donors 4
H-bond acceptors 5
TPSA 124.76 Ų
Rotatable bonds 14
Aromatic rings 1 / 1
Heavy atoms 28
Fraction sp³ C 0.55
Formula C₂₀H₃₂N₄O₄

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 124.8
  • −1 ≤ LogP ≤ 5 1.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 392.5
  • LogP ≤ 5 1.89
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 124.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1
InChI 
InChI=1S/C20H32N4O4/c1-2-3-9-16(14-24(28)15-25)19(26)23-18(12-7-8-13-21)20(27)22-17-10-5-4-6-11-17/h4-6,10-11,15-16,18,28H,2-3,7-9,12-14,21H2,1H3,(H,22,27)(H,23,26)/t16-,18+/m1/s1
InChIKey 
YKSIUQZREKHXCH-AEFFLSMTSA-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)