Ligand profile

CHEMBL1643874

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9I7A8 Formula C₁₆H₃₁N₃O₄
pchembl 7.80 ~15.8 nM
Mol. weight 329.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1643874
UniProt (similar protein)
Q9I7A8
pchembl
7.800 (~15.8 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.44 Da
LogP (Crippen) 1.94
H-bond donors 3
H-bond acceptors 4
TPSA 98.74 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.81
Formula C₁₆H₃₁N₃O₄

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 98.7
  • −1 ≤ LogP ≤ 5 1.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.4
  • LogP ≤ 5 1.94
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 98.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)NC(C)C)C(C)C
InChI 
InChI=1S/C16H31N3O4/c1-6-7-8-13(9-19(23)10-20)15(21)14(11(2)3)18-16(22)17-12(4)5/h10-14,23H,6-9H2,1-5H3,(H2,17,18,22)/t13-,14+/m1/s1
InChIKey 
QSTLPNYTSUHAJD-KGLIPLIRSA-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)