Ligand profile

ZINC20264671

Virtual-screening candidate from ZINC.

Bound to: VK055_0680 — dipeptidase AC. Metallo peptidase

Via homolog UniProt Q93J45 Formula C₈H₁₆NO₆P
Tanimoto 0.53
Mol. weight 253.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20264671
UniProt (similar protein)
Q93J45
Tanimoto
0.528
Target protein
VK055_0680

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 253.19 Da
LogP (Crippen) -0.05
H-bond donors 3
H-bond acceptors 4
TPSA 115.14 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.75
Formula C₈H₁₆NO₆P

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 115.1
  • −1 ≤ LogP ≤ 5 -0.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 253.2
  • LogP ≤ 5 -0.05
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 115.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C[P@](=O)(O)C[C@@H](CC(=O)O)C(=O)O
InChI 
InChI=1S/C8H16NO6P/c1-9(2)5-16(14,15)4-6(8(12)13)3-7(10)11/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1
InChIKey 
GNRDXEFFZNXAFL-ZCFIWIBFSA-N

Provenance

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

Method
LigQ nearest_k
Query
B88
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)