Ligand profile

ZINC4809446

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P52700 Formula C₁₁H₁₃NO₄S
Tanimoto 0.75
Mol. weight 255.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4809446
UniProt (similar protein)
P52700
Tanimoto
0.750
Target protein
VK055_1079

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 255.30 Da
LogP (Crippen) 1.30
H-bond donors 3
H-bond acceptors 4
TPSA 75.63 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.27
Formula C₁₁H₁₃NO₄S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 75.6
  • −1 ≤ LogP ≤ 5 1.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 255.3
  • LogP ≤ 5 1.30
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@@H](CS)C(=O)O)OCc1ccccc1
InChI 
InChI=1S/C11H13NO4S/c13-10(14)9(7-17)12-11(15)16-6-8-4-2-1-3-5-8/h1-5,9,17H,6-7H2,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKey 
UNLYAPBBIOKKDC-VIFPVBQESA-N

Provenance

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

Method
LigQ nearest_k
Query
MP2
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)