Ligand profile

CHEMBL156546

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₄H₃₂N₂O₅
pchembl 8.40 ~4.0 nM
Mol. weight 428.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL156546
UniProt (similar protein)
Q9JN24
pchembl
8.400 (~4.0 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.53 Da
LogP (Crippen) 4.19
H-bond donors 2
H-bond acceptors 5
TPSA 99.85 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.54
Formula C₂₄H₃₂N₂O₅

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 99.9
  • −1 ≤ LogP ≤ 5 4.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 428.5
  • LogP ≤ 5 4.19
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 99.9
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)c1cc2ccccc2o1
InChI 
InChI=1S/C24H32N2O5/c1-24(2,3)22(21(28)20-13-17-10-6-7-11-19(17)31-20)25-23(29)18(14-26(30)15-27)12-16-8-4-5-9-16/h6-7,10-11,13,15-16,18,22,30H,4-5,8-9,12,14H2,1-3H3,(H,25,29)/t18-,22-/m1/s1
InChIKey 
LFAWHRYUVJKCAJ-XMSQKQJNSA-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)