Ligand profile

ZINC11890795

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P52700 Formula C₁₁H₁₃NO₃S
Tanimoto 0.74
Mol. weight 239.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11890795
UniProt (similar protein)
P52700
Tanimoto
0.739
Target protein
VK055_1079

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 239.30 Da
LogP (Crippen) 1.37
H-bond donors 1
H-bond acceptors 3
TPSA 57.61 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.45
Formula C₁₁H₁₃NO₃S

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 57.6
  • −1 ≤ LogP ≤ 5 1.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 239.3
  • LogP ≤ 5 1.37
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 57.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@H]1CCCN1C(=O)Cc1cccs1
InChI 
InChI=1S/C11H13NO3S/c13-10(7-8-3-2-6-16-8)12-5-1-4-9(12)11(14)15/h2-3,6,9H,1,4-5,7H2,(H,14,15)/t9-/m1/s1
InChIKey 
AAYIFEJNJRFLKJ-SECBINFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3586482
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)