Ligand profile

CHEMBL12126

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0680 — dipeptidase AC. Metallo peptidase

Via homolog UniProt P22412 Formula C₁₅H₂₅NO₄
pchembl 6.75 ~177.8 nM
Mol. weight 283.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL12126
UniProt (similar protein)
P22412
pchembl
6.750 (~177.8 nM)
Target protein
VK055_0680

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.37 Da
LogP (Crippen) 2.32
H-bond donors 2
H-bond acceptors 3
TPSA 75.63 Ų
Rotatable bonds 9
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 0.73
Formula C₁₅H₂₅NO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 75.6
  • −1 ≤ LogP ≤ 5 2.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.4
  • LogP ≤ 5 2.32
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChI 
InChI=1S/C15H25NO4/c1-15(2)10-11(15)13(17)16-12(14(18)19)8-6-4-5-7-9-20-3/h8,11H,4-7,9-10H2,1-3H3,(H,16,17)(H,18,19)/b12-8-
InChIKey 
UWPYJFIAIDBSOS-WQLSENKSSA-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
PF01244

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_0680.

PDB 7

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)