Ligand profile

CHEMBL92844

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₁₆H₃₂N₆O₄
pchembl 7.70 ~20.0 nM
Mol. weight 372.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL92844
UniProt (similar protein)
Q9JN24
pchembl
7.700 (~20.0 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.47 Da
LogP (Crippen) -0.73
H-bond donors 4
H-bond acceptors 5
TPSA 154.35 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.75
Formula C₁₆H₃₂N₆O₄

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 154.3
  • −1 ≤ LogP ≤ 5 -0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.5
  • LogP ≤ 5 -0.73
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 154.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)C
InChI 
InChI=1S/C16H32N6O4/c1-4-5-7-12(10-22(26)11-23)14(24)20-13(15(25)21(2)3)8-6-9-19-16(17)18/h11-13,26H,4-10H2,1-3H3,(H,20,24)(H4,17,18,19)/t12-,13+/m1/s1
InChIKey 
BVUCCUFZLLWOAK-OLZOCXBDSA-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)