Ligand profile

ZINC1720871

Virtual-screening candidate from ZINC.

Bound to: VK055_0680 — dipeptidase AC. Metallo peptidase

Via homolog UniProt Q93J45 Formula C₈H₁₂NO₄P
Tanimoto 0.55
Mol. weight 217.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1720871
UniProt (similar protein)
Q93J45
Tanimoto
0.550
Target protein
VK055_0680

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.16 Da
LogP (Crippen) 0.40
H-bond donors 4
H-bond acceptors 3
TPSA 103.78 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.25
Formula C₈H₁₂NO₄P

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 103.8
  • −1 ≤ LogP ≤ 5 0.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.2
  • LogP ≤ 5 0.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 103.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](Cc1ccc(O)cc1)P(=O)(O)O
InChI 
InChI=1S/C8H12NO4P/c9-8(14(11,12)13)5-6-1-3-7(10)4-2-6/h1-4,8,10H,5,9H2,(H2,11,12,13)/t8-/m0/s1
InChIKey 
KKZFIJSLXCDYKY-QMMMGPOBSA-N

Provenance

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

Method
LigQ nearest_k
Query
P4D
Homolog
Q93J45

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)