Ligand profile

MDB

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9I7A8 Formula C₂₂H₃₄N₄O₅
pchembl 7.54 ~28.8 nM
Mol. weight 434.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MDB
UniProt (similar protein)
Q9I7A8
pchembl
7.540 (~28.8 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.54 Da
LogP (Crippen) 2.76
H-bond donors 4
H-bond acceptors 5
TPSA 120.00 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 31
Fraction sp³ C 0.59
Formula C₂₂H₃₄N₄O₅

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 120.0
  • −1 ≤ LogP ≤ 5 2.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.5
  • LogP ≤ 5 2.76
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 120.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)[C@@H](C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2ccccc2OC
InChI 
InChI=1S/C22H34N4O5/c1-22(2,3)19(24-21(29)23-16-11-7-8-12-17(16)31-4)20(28)26(14-18(27)25-30)13-15-9-5-6-10-15/h7-8,11-12,15,19,30H,5-6,9-10,13-14H2,1-4H3,(H,25,27)(H2,23,24,29)/t19-/m1/s1
InChIKey 
SGGVRJBZDBEGBH-LJQANCHMSA-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)