Ligand profile

ZINC211896584

Virtual-screening candidate from ZINC.

Bound to: VK055_1079 — metallo-beta-lactamase superfamily protein

Via homolog UniProt P52700 Formula C₁₆H₁₆N₂O₄
Tanimoto 0.71
Mol. weight 300.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC211896584
UniProt (similar protein)
P52700
Tanimoto
0.708
Target protein
VK055_1079

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.31 Da
LogP (Crippen) 0.92
H-bond donors 4
H-bond acceptors 4
TPSA 112.65 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.12
Formula C₁₆H₁₆N₂O₄

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 112.7
  • −1 ≤ LogP ≤ 5 0.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.3
  • LogP ≤ 5 0.92
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 112.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1
InChI 
InChI=1S/C16H16N2O4/c17-15(21)14(6-10-4-2-1-3-5-10)18-16(22)11-7-12(19)9-13(20)8-11/h1-5,7-9,14,19-20H,6H2,(H2,17,21)(H,18,22)/t14-/m0/s1
InChIKey 
VIBGZWUSHYPKCT-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL215590
Homolog
P52700

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_1079.

PDB 19

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 37

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)