Ligand profile

ZINC2384253

Virtual-screening candidate from ZINC.

Bound to: VK055_0680 — dipeptidase AC. Metallo peptidase

Via homolog UniProt Q93J45 Formula C₁₂H₁₉O₁₀P
Tanimoto 0.56
Mol. weight 354.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2384253
UniProt (similar protein)
Q93J45
Tanimoto
0.556
Target protein
VK055_0680

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.25 Da
LogP (Crippen) 0.39
H-bond donors 5
H-bond acceptors 5
TPSA 186.50 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.67
Formula C₁₂H₁₉O₁₀P

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 186.5
  • −1 ≤ LogP ≤ 5 0.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.2
  • LogP ≤ 5 0.39
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 186.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC[C@H](CP(=O)(O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8-/m1/s1
InChIKey 
SGRJLTOOQLQDRH-HTQZYQBOSA-N

Provenance

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

Method
LigQ nearest_k
Query
LDE
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)