Ligand profile

CHEMBL1796229

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₁H₃₀N₄O₄
pchembl 7.70 ~20.0 nM
Mol. weight 402.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1796229
UniProt (similar protein)
Q9JN24
pchembl
7.700 (~20.0 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.50 Da
LogP (Crippen) 3.15
H-bond donors 3
H-bond acceptors 4
TPSA 101.98 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 29
Fraction sp³ C 0.57
Formula C₂₁H₃₀N₄O₄

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 102.0
  • −1 ≤ LogP ≤ 5 3.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.5
  • LogP ≤ 5 3.15
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 102.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccccc1)NO
InChI 
InChI=1S/C21H30N4O4/c26-19(23-29)15-17(14-16-8-4-5-9-16)20(27)24-12-6-7-13-25(24)21(28)22-18-10-2-1-3-11-18/h1-3,10-11,16-17,29H,4-9,12-15H2,(H,22,28)(H,23,26)/t17-/m1/s1
InChIKey 
RYOBTVDALBXZJG-QGZVFWFLSA-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)