Ligand profile

CHEMBL94000

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₁H₃₇N₃O₅
pchembl 8.00 ~10.0 nM
Mol. weight 411.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL94000
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 411.54 Da
LogP (Crippen) 2.00
H-bond donors 2
H-bond acceptors 5
TPSA 107.02 Ų
Rotatable bonds 10
Aromatic rings 0 / 1
Heavy atoms 29
Fraction sp³ C 0.81
Formula C₂₁H₃₇N₃O₅

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 107.0
  • −1 ≤ LogP ≤ 5 2.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 411.5
  • LogP ≤ 5 2.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 107.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(C)=O)CC1)C(C)(C)C
InChI 
InChI=1S/C21H37N3O5/c1-6-7-8-17(13-24(29)14-25)19(27)22-18(21(3,4)5)20(28)23-11-9-16(10-12-23)15(2)26/h14,16-18,29H,6-13H2,1-5H3,(H,22,27)/t17-,18-/m1/s1
InChIKey 
NIQSBYDEZPZESQ-QZTJIDSGSA-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)