Ligand profile

ZINC1579310

Virtual-screening candidate from ZINC.

Bound to: VK055_0465 — metallo-beta-lactamase superfamily protein

Via homolog UniProt I7HB71 Formula C₁₃H₂₅NO₃S
Tanimoto 0.68
Mol. weight 275.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1579310
UniProt (similar protein)
I7HB71
Tanimoto
0.676
Target protein
VK055_0465

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 275.41 Da
LogP (Crippen) 2.67
H-bond donors 2
H-bond acceptors 3
TPSA 66.40 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.85
Formula C₁₃H₂₅NO₃S

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 66.4
  • −1 ≤ LogP ≤ 5 2.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 275.4
  • LogP ≤ 5 2.67
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChI 
InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKey 
QZNATRWVQKQCCC-NSHDSACASA-N

Provenance

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

Method
LigQ nearest_k
Query
C6L
Homolog
I7HB71

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_0465.

PDB 2

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)