Ligand profile

CHEMBL1796080

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₁₉H₃₃N₃O₅
pchembl 8.05 ~8.9 nM
Mol. weight 383.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1796080
UniProt (similar protein)
Q9JN24
pchembl
8.050 (~8.9 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.49 Da
LogP (Crippen) 2.81
H-bond donors 1
H-bond acceptors 5
TPSA 90.39 Ų
Rotatable bonds 6
Aromatic rings 0 / 2
Heavy atoms 27
Fraction sp³ C 0.84
Formula C₁₉H₃₃N₃O₅

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 90.4
  • −1 ≤ LogP ≤ 5 2.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 383.5
  • LogP ≤ 5 2.81
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 90.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChI 
InChI=1S/C19H33N3O5/c1-19(2,3)27-18(25)22-11-7-6-10-21(22)17(24)16(13-20(26)14-23)12-15-8-4-5-9-15/h14-16,26H,4-13H2,1-3H3/t16-/m1/s1
InChIKey 
ZIQZMQWQUISMRY-MRXNPFEDSA-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)