Ligand profile

CHEMBL1796105

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₁H₃₀N₄O₅
pchembl 8.00 ~10.0 nM
Mol. weight 418.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1796105
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 418.49 Da
LogP (Crippen) 2.72
H-bond donors 2
H-bond acceptors 5
TPSA 102.42 Ų
Rotatable bonds 8
Aromatic rings 1 / 3
Heavy atoms 30
Fraction sp³ C 0.57
Formula C₂₁H₃₀N₄O₅

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 102.4
  • −1 ≤ LogP ≤ 5 2.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 418.5
  • LogP ≤ 5 2.72
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 102.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(NC(=O)N2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)c1
InChI 
InChI=1S/C21H30N4O5/c1-30-19-9-4-8-18(13-19)22-21(28)25-11-5-10-24(25)20(27)17(14-23(29)15-26)12-16-6-2-3-7-16/h4,8-9,13,15-17,29H,2-3,5-7,10-12,14H2,1H3,(H,22,28)/t17-/m1/s1
InChIKey 
MYUGERKYVZVBND-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)