Ligand profile

CHEMBL157712

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₂H₃₃N₃O₅
pchembl 8.10 ~7.9 nM
Mol. weight 419.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL157712
UniProt (similar protein)
Q9JN24
pchembl
8.100 (~7.9 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 419.52 Da
LogP (Crippen) 3.01
H-bond donors 3
H-bond acceptors 5
TPSA 115.81 Ų
Rotatable bonds 11
Aromatic rings 1 / 1
Heavy atoms 30
Fraction sp³ C 0.55
Formula C₂₂H₃₃N₃O₅

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 115.8
  • −1 ≤ LogP ≤ 5 3.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 419.5
  • LogP ≤ 5 3.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 115.8
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](C(=O)c1ccc(NC(C)=O)cc1)C(C)(C)C
InChI 
InChI=1S/C22H33N3O5/c1-6-7-8-17(13-25(30)14-26)21(29)24-20(22(3,4)5)19(28)16-9-11-18(12-10-16)23-15(2)27/h9-12,14,17,20,30H,6-8,13H2,1-5H3,(H,23,27)(H,24,29)/t17-,20-/m1/s1
InChIKey 
UEGKVENTYLHBKA-YLJYHZDGSA-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)