Ligand profile

CHEMBL346581

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₇H₃₉F₂N₃O₅
pchembl 8.70 ~2.0 nM
Mol. weight 523.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL346581
UniProt (similar protein)
Q9JN24
pchembl
8.700 (~2.0 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 523.62 Da
LogP (Crippen) 3.68
H-bond donors 3
H-bond acceptors 6
TPSA 110.18 Ų
Rotatable bonds 11
Aromatic rings 1 / 3
Heavy atoms 37
Fraction sp³ C 0.67
Formula C₂₇H₃₉F₂N₃O₅

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 110.2
  • −1 ≤ LogP ≤ 5 3.68
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 523.6
  • LogP ≤ 5 3.68
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 110.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCC[C@H]1CO
InChI 
InChI=1S/C27H39F2N3O5/c1-27(2,3)25(30-26(36)18(14-31(37)16-34)11-17-7-4-5-8-17)24(35)20-12-21(28)22(29)13-23(20)32-10-6-9-19(32)15-33/h12-13,16-19,25,33,37H,4-11,14-15H2,1-3H3,(H,30,36)/t18-,19+,25-/m1/s1
InChIKey 
LGPFPZQLKIZTPW-HHJKRLRDSA-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)