Ligand profile

CHEMBL1643875

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9I7A8 Formula C₁₈H₃₃N₃O₄
pchembl 8.00 ~10.0 nM
Mol. weight 355.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1643875
UniProt (similar protein)
Q9I7A8
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 355.48 Da
LogP (Crippen) 2.48
H-bond donors 3
H-bond acceptors 4
TPSA 98.74 Ų
Rotatable bonds 11
Aromatic rings 0 / 1
Heavy atoms 25
Fraction sp³ C 0.83
Formula C₁₈H₃₃N₃O₄

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 2.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.5
  • LogP ≤ 5 2.48
  • 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)NC1CCCC1)C(C)C
InChI 
InChI=1S/C18H33N3O4/c1-4-5-8-14(11-21(25)12-22)17(23)16(13(2)3)20-18(24)19-15-9-6-7-10-15/h12-16,25H,4-11H2,1-3H3,(H2,19,20,24)/t14-,16+/m1/s1
InChIKey 
UHGAHHICNPHEOB-ZBFHGGJFSA-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)