Ligand profile

CHEMBL1208856

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9I7A8 Formula C₂₁H₃₂N₄O₅
pchembl 7.89 ~12.9 nM
Mol. weight 420.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1208856
UniProt (similar protein)
Q9I7A8
pchembl
7.890 (~12.9 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 420.51 Da
LogP (Crippen) 2.37
H-bond donors 4
H-bond acceptors 5
TPSA 120.00 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 30
Fraction sp³ C 0.57
Formula C₂₁H₃₂N₄O₅

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 2.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 420.5
  • LogP ≤ 5 2.37
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 120.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)C
InChI 
InChI=1S/C21H32N4O5/c1-14(2)19(23-21(28)22-16-10-6-7-11-17(16)30-3)20(27)25(13-18(26)24-29)12-15-8-4-5-9-15/h6-7,10-11,14-15,19,29H,4-5,8-9,12-13H2,1-3H3,(H,24,26)(H2,22,23,28)/t19-/m0/s1
InChIKey 
XLNNMWNNJVDAMT-IBGZPJMESA-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)