Ligand profile

CHEMBL156080

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₃H₃₄N₂O₆S
pchembl 8.00 ~10.0 nM
Mol. weight 466.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL156080
UniProt (similar protein)
Q9JN24
pchembl
8.000 (~10.0 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.60 Da
LogP (Crippen) 2.85
H-bond donors 2
H-bond acceptors 6
TPSA 120.85 Ų
Rotatable bonds 10
Aromatic rings 1 / 2
Heavy atoms 32
Fraction sp³ C 0.61
Formula C₂₃H₃₄N₂O₆S

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 120.8
  • −1 ≤ LogP ≤ 5 2.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 466.6
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 120.8
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)c1ccc(S(C)(=O)=O)cc1
InChI 
InChI=1S/C23H34N2O6S/c1-23(2,3)21(20(27)17-9-11-19(12-10-17)32(4,30)31)24-22(28)18(14-25(29)15-26)13-16-7-5-6-8-16/h9-12,15-16,18,21,29H,5-8,13-14H2,1-4H3,(H,24,28)/t18-,21-/m1/s1
InChIKey 
LKBISSMUJCUZTF-WIYYLYMNSA-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)