Ligand profile

CHEMBL1796096

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₁₉H₂₇N₃O₅
pchembl 8.30 ~5.0 nM
Mol. weight 377.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1796096
UniProt (similar protein)
Q9JN24
pchembl
8.300 (~5.0 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 377.44 Da
LogP (Crippen) 2.30
H-bond donors 1
H-bond acceptors 5
TPSA 94.30 Ų
Rotatable bonds 7
Aromatic rings 1 / 3
Heavy atoms 27
Fraction sp³ C 0.63
Formula C₁₉H₂₇N₃O₅

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 94.3
  • −1 ≤ LogP ≤ 5 2.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 377.4
  • LogP ≤ 5 2.30
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 94.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccco1
InChI 
InChI=1S/C19H27N3O5/c23-14-20(26)13-16(12-15-6-1-2-7-15)18(24)21-9-3-4-10-22(21)19(25)17-8-5-11-27-17/h5,8,11,14-16,26H,1-4,6-7,9-10,12-13H2/t16-/m1/s1
InChIKey 
JRYQKZXZOCQMFT-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)