Ligand profile

ZINC4089262

Virtual-screening candidate from ZINC.

Bound to: VK055_0680 — dipeptidase AC. Metallo peptidase

Via homolog UniProt Q3IZQ3 Formula C₁₁H₁₆NO₄P
Tanimoto 0.59
Mol. weight 257.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4089262
UniProt (similar protein)
Q3IZQ3
Tanimoto
0.588
Target protein
VK055_0680

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.23 Da
LogP (Crippen) 1.64
H-bond donors 3
H-bond acceptors 3
TPSA 100.62 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.36
Formula C₁₁H₁₆NO₄P

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 100.6
  • −1 ≤ LogP ≤ 5 1.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.2
  • LogP ≤ 5 1.64
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](C[P@](=O)(O)[C@H](N)c1ccccc1)C(=O)O
InChI 
InChI=1S/C11H16NO4P/c1-8(11(13)14)7-17(15,16)10(12)9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)(H,15,16)/t8-,10+/m1/s1
InChIKey 
GEUNIZYETRAGHZ-SCZZXKLOSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
LY0
Homolog
Q3IZQ3

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)