Ligand profile

CHEMBL347977

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₃₂H₄₉F₂N₅O₅
pchembl 8.70 ~2.0 nM
Mol. weight 621.77 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL347977
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 621.77 Da
LogP (Crippen) 3.18
H-bond donors 2
H-bond acceptors 8
TPSA 105.66 Ų
Rotatable bonds 13
Aromatic rings 1 / 4
Heavy atoms 44
Fraction sp³ C 0.72
Formula C₃₂H₄₉F₂N₅O₅

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 105.7
  • −1 ≤ LogP ≤ 5 3.18
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 621.8
  • LogP ≤ 5 3.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 105.7
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)cc1N1CCN(CCN2CCOCC2)CC1
InChI 
InChI=1S/C32H49F2N5O5/c1-32(2,3)30(35-31(42)24(21-39(43)22-40)18-23-6-4-5-7-23)29(41)25-19-26(33)27(34)20-28(25)38-12-10-36(11-13-38)8-9-37-14-16-44-17-15-37/h19-20,22-24,30,43H,4-18,21H2,1-3H3,(H,35,42)/t24-,30-/m1/s1
InChIKey 
WLMBFUAQPCCEBO-AYWVHJORSA-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)