Ligand profile

CHEMBL1796106

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₂H₃₂N₄O₅
pchembl 7.70 ~20.0 nM
Mol. weight 432.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1796106
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 432.52 Da
LogP (Crippen) 3.11
H-bond donors 2
H-bond acceptors 5
TPSA 102.42 Ų
Rotatable bonds 8
Aromatic rings 1 / 3
Heavy atoms 31
Fraction sp³ C 0.59
Formula C₂₂H₃₂N₄O₅

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 3.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 432.5
  • LogP ≤ 5 3.11
  • 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)N2CCCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)c1
InChI 
InChI=1S/C22H32N4O5/c1-31-20-10-6-9-19(14-20)23-22(29)26-12-5-4-11-25(26)21(28)18(15-24(30)16-27)13-17-7-2-3-8-17/h6,9-10,14,16-18,30H,2-5,7-8,11-13,15H2,1H3,(H,23,29)/t18-/m1/s1
InChIKey 
ADDUSXGIWKFTBR-GOSISDBHSA-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)