Ligand profile

CHEMBL188671

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₁₉H₃₆N₄O₄
pchembl 8.52 ~3.0 nM
Mol. weight 384.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL188671
UniProt (similar protein)
Q9JN24
pchembl
8.520 (~3.0 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.52 Da
LogP (Crippen) 1.31
H-bond donors 4
H-bond acceptors 5
TPSA 124.76 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 27
Fraction sp³ C 0.84
Formula C₁₉H₃₆N₄O₄

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 124.8
  • −1 ≤ LogP ≤ 5 1.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.5
  • LogP ≤ 5 1.31
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 124.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
InChI 
InChI=1S/C19H36N4O4/c20-12-8-7-11-17-19(26)21-13-9-5-3-1-2-4-6-10-16(18(25)22-17)14-23(27)15-24/h15-17,27H,1-14,20H2,(H,21,26)(H,22,25)/t16-,17+/m1/s1
InChIKey 
DNHWNIOCMHECBY-SJORKVTESA-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)