Ligand profile

CHEMBL11961

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0680 — dipeptidase AC. Metallo peptidase

Via homolog UniProt P22412 Formula C₂₄H₃₆N₂O₆
pchembl 7.04 ~91.2 nM
Mol. weight 448.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL11961
UniProt (similar protein)
P22412
pchembl
7.040 (~91.2 nM)
Target protein
VK055_0680

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 448.56 Da
LogP (Crippen) 3.59
H-bond donors 4
H-bond acceptors 4
TPSA 132.80 Ų
Rotatable bonds 13
Aromatic rings 0 / 2
Heavy atoms 32
Fraction sp³ C 0.67
Formula C₂₄H₃₆N₂O₆

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 132.8
  • −1 ≤ LogP ≤ 5 3.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 448.6
  • LogP ≤ 5 3.59
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 132.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)CC1C(=O)N/C(=C\CCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)C(=O)O
InChI 
InChI=1S/C24H36N2O6/c1-23(2)13-15(23)19(27)25-17(21(29)30)11-9-7-5-6-8-10-12-18(22(31)32)26-20(28)16-14-24(16,3)4/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/b17-11-,18-12-
InChIKey 
ANALPZWPDWXQLC-WHYMJUELSA-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)