Ligand profile

ZINC526056030

Virtual-screening candidate from ZINC.

Bound to: VK055_1868 — penicillin-binding protein 6

Via homolog UniProt P0AEB2 Formula C₂₃H₃₅N₃O₅
Tanimoto 0.62
Mol. weight 433.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC526056030
UniProt (similar protein)
P0AEB2
Tanimoto
0.623
Target protein
VK055_1868

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.55 Da
LogP (Crippen) 3.60
H-bond donors 2
H-bond acceptors 5
TPSA 96.97 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 31
Fraction sp³ C 0.61
Formula C₂₃H₃₅N₃O₅

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 97.0
  • −1 ≤ LogP ≤ 5 3.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 433.5
  • LogP ≤ 5 3.60
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 97.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChI 
InChI=1S/C23H35N3O5/c1-23(2,3)31-22(29)25-19(20(27)26-15-9-10-16-26)13-7-8-14-24-21(28)30-17-18-11-5-4-6-12-18/h4-6,11-12,19H,7-10,13-17H2,1-3H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKey 
DMWXCHORTWZUKD-IBGZPJMESA-N

Provenance

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

Method
LigQ sequence
Query
BO9
Homolog
P0AEB2

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_1868.

PDB 15

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

Ligand PDB entry

ChEMBL 1

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)