Ligand profile

CHEMBL329677

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₂H₃₉N₃O₆
pchembl 8.00 ~10.0 nM
Mol. weight 441.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL329677
UniProt (similar protein)
Q9JN24
pchembl
8.000 (~10.0 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.57 Da
LogP (Crippen) 1.97
H-bond donors 2
H-bond acceptors 6
TPSA 116.25 Ų
Rotatable bonds 11
Aromatic rings 0 / 1
Heavy atoms 31
Fraction sp³ C 0.82
Formula C₂₂H₃₉N₃O₆

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 116.3
  • −1 ≤ LogP ≤ 5 1.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 441.6
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 116.3
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](C(=O)N1CCC(C(=O)OCC)CC1)C(C)(C)C
InChI 
InChI=1S/C22H39N3O6/c1-6-8-9-17(14-25(30)15-26)19(27)23-18(22(3,4)5)20(28)24-12-10-16(11-13-24)21(29)31-7-2/h15-18,30H,6-14H2,1-5H3,(H,23,27)/t17-,18-/m1/s1
InChIKey 
BXZHBCLZYFTOAJ-QZTJIDSGSA-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)