Ligand profile

63V

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2402 — penicillin-binding protein 1B

Via homolog PDB 5hld UniProt P02919 Formula C₁₄H₁₄N₂O₄S₂
Mol. weight 338.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
63V
PDB
5hld
UniProt (similar protein)
P02919
Target protein
VK055_2402

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.41 Da
LogP (Crippen) 1.13
H-bond donors 2
H-bond acceptors 6
TPSA 95.83 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.29
Formula C₁₄H₁₄N₂O₄S₂

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 95.8
  • −1 ≤ LogP ≤ 5 1.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.4
  • LogP ≤ 5 1.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 95.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C1CS[C@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2cccs2
InChI 
InChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13+/m1/s1
InChIKey 
FYGLCWWPHIWVKN-MFKMUULPSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00905

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_2402.

PDB 11

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)